3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol

C47H96O2S12 — CID 167657511

IUPAC3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol
SMILESCC(S)C(C)SCCCC(CCCSC(C)C(C)S)(CCCSC(C)C(C)S)OCCCOC(CCCSC(C)C(C)S)(CCCSC(C)C(C)S)CCCSC(C)C(C)S
InChIInChI=1S/C47H96O2S12/c1-34(50)40(7)56-28-13-20-46(21-14-29-57-41(8)35(2)51,22-15-30-58-42(9)36(3)52)48-26-19-27-49-47(23-16-31-59-43(10)37(4)53,24-17-32-60-44(11)38(5)54)25-18-33-61-45(12)39(6)55/h34-45,50-55H,13-33H2,1-12H3
InChIKeyGUNFYKWZEPGNFP-UHFFFAOYSA-N
MW1078.09 g/mol
LogP16.21
Rot. Bonds42

About 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol

3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol (PubChem CID 167657511) has the molecular formula C47H96O2S12 and a molecular weight of 1078.09 g/mol. Its IUPAC name is 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol.

Molecular Properties

Compound Name3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol
PubChem CID167657511
Molecular FormulaC47H96O2S12
Molecular Weight1078.09 g/mol
Exact Mass1076.41
IUPAC Name3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol
SMILESCC(S)C(C)SCCCC(CCCSC(C)C(C)S)(CCCSC(C)C(C)S)OCCCOC(CCCSC(C)C(C)S)(CCCSC(C)C(C)S)CCCSC(C)C(C)S
InChIInChI=1S/C47H96O2S12/c1-34(50)40(7)56-28-13-20-46(21-14-29-57-41(8)35(2)51,22-15-30-58-42(9)36(3)52)48-26-19-27-49-47(23-16-31-59-43(10)37(4)53,24-17-32-60-44(11)38(5)54)25-18-33-61-45(12)39(6)55/h34-45,50-55H,13-33H2,1-12H3
InChIKeyGUNFYKWZEPGNFP-UHFFFAOYSA-N
XLogP16.21
TPSA18.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001078.09
LogP ≤ 516.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol with MolForge

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Related Compounds

10-decoxy-10-nonylnonadecane
CID 150430521
3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one
CID 167659364
3-butoxy-3-ethyloctane
CID 156635634
4,4-dimethyl-1-propan-2-ylsulfanylpentane
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4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane
CID 174656248
3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-2-ol
CID 103706149
3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol
CID 103705849
2-amino-2-methyl-5-(3-methylbutan-2-ylsulfanyl)pentanenitrile
CID 107755001
3-[2-(trifluoromethoxy)ethylsulfanyl]butan-2-ol
CID 107771378
1-(13-decylhexacosan-13-yloxy)propan-2-ol
CID 118040395
methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755859
16-ethyl-16-(10-fluorodecoxy)hentriacontane
CID 139725302

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol?
The IUPAC name of 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol (CID 167657511) is 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol.
What is the SMILES notation for 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol?
The canonical SMILES for 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol is CC(S)C(C)SCCCC(CCCSC(C)C(C)S)(CCCSC(C)C(C)S)OCCCOC(CCCSC(C)C(C)S)(CCCSC(C)C(C)S)CCCSC(C)C(C)S.
What is the InChIKey of 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol?
The InChIKey is GUNFYKWZEPGNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H96O2S12/c1-34(50)40(7)56-28-13-20-46(21-14-29-57-41(8)35(2)51,22-15-30-58-42(9)36(3)52)48-26-19-27-49-47(23-16-31-59-43(10)37(4)53,24-17-32-60-44(11)38(5)54)25-18-33-61-45(12)39(6)55/h34-45,50-55H,13-33H2,1-12H3.
What are the key properties of 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol?
3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol has a molecular weight of 1078.09 g/mol, XLogP of 16.21, 42 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol is sourced from PubChem (CID 167657511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).