3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol

C47H72O3S6 — CID 118327247

IUPAC3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol
SMILESCCCOc1c(CCCS)cc(C(C)(c2cc(CCCS)c(OCCC)c(CCCS)c2)c2cc(CCCS)c(OCCC)c(CCCS)c2)cc1CCCS
InChIInChI=1S/C47H72O3S6/c1-5-20-48-44-35(14-8-23-51)29-41(30-36(44)15-9-24-52)47(4,42-31-37(16-10-25-53)45(49-21-6-2)38(32-42)17-11-26-54)43-33-39(18-12-27-55)46(50-22-7-3)40(34-43)19-13-28-56/h29-34,51-56H,5-28H2,1-4H3
InChIKeySNFBTAVGQXGMLD-UHFFFAOYSA-N
MW877.49 g/mol
LogP12.58
Rot. Bonds30

About 3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol

3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol (PubChem CID 118327247) has the molecular formula C47H72O3S6 and a molecular weight of 877.49 g/mol. Its IUPAC name is 3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol.

Molecular Properties

Compound Name3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol
PubChem CID118327247
Molecular FormulaC47H72O3S6
Molecular Weight877.49 g/mol
Exact Mass876.38
IUPAC Name3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol
SMILESCCCOc1c(CCCS)cc(C(C)(c2cc(CCCS)c(OCCC)c(CCCS)c2)c2cc(CCCS)c(OCCC)c(CCCS)c2)cc1CCCS
InChIInChI=1S/C47H72O3S6/c1-5-20-48-44-35(14-8-23-51)29-41(30-36(44)15-9-24-52)47(4,42-31-37(16-10-25-53)45(49-21-6-2)38(32-42)17-11-26-54)43-33-39(18-12-27-55)46(50-22-7-3)40(34-43)19-13-28-56/h29-34,51-56H,5-28H2,1-4H3
InChIKeySNFBTAVGQXGMLD-UHFFFAOYSA-N
XLogP12.58
TPSA27.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.49
LogP ≤ 512.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol
CID 83921271
4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol
CID 170561244
1,2,3,4,5-pentapropoxybenzene
CID 91365553
25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101368304
5-(3,5-dimethyl-2-propoxyphenyl)pentan-2-one
CID 83942149
2-(3,5-dimethyl-2-propoxyphenyl)ethanamine
CID 82053274
3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol
CID 83925566
25,26,27,28-tetrabutoxy-5,11,17,23-tetratert-butyl-2,8,14,20-tetramethylidenepentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 132559227
4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
CID 94686954
2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol
CID 57027958
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
3-(3,5-ditert-butyl-2-ethoxyphenyl)propan-1-ol
CID 21199253

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol?
The IUPAC name of 3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol (CID 118327247) is 3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol.
What is the SMILES notation for 3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol?
The canonical SMILES for 3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol is CCCOc1c(CCCS)cc(C(C)(c2cc(CCCS)c(OCCC)c(CCCS)c2)c2cc(CCCS)c(OCCC)c(CCCS)c2)cc1CCCS.
What is the InChIKey of 3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol?
The InChIKey is SNFBTAVGQXGMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72O3S6/c1-5-20-48-44-35(14-8-23-51)29-41(30-36(44)15-9-24-52)47(4,42-31-37(16-10-25-53)45(49-21-6-2)38(32-42)17-11-26-54)43-33-39(18-12-27-55)46(50-22-7-3)40(34-43)19-13-28-56/h29-34,51-56H,5-28H2,1-4H3.
What are the key properties of 3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol?
3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol has a molecular weight of 877.49 g/mol, XLogP of 12.58, 30 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol is sourced from PubChem (CID 118327247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).