4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol

C12H26S7 — CID 175462193

IUPAC4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
SMILESCC(S)CCSC(CS)CSC(CS)CSCCS
InChIInChI=1S/C12H26S7/c1-10(16)2-4-18-12(7-15)9-19-11(6-14)8-17-5-3-13/h10-16H,2-9H2,1H3
InChIKeyJMIUZFFYSAVGTI-UHFFFAOYSA-N
MW394.81 g/mol
LogP4.42
Rot. Bonds13

About 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol

4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol (PubChem CID 175462193) has the molecular formula C12H26S7 and a molecular weight of 394.81 g/mol. Its IUPAC name is 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol.

Molecular Properties

Compound Name4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
PubChem CID175462193
Molecular FormulaC12H26S7
Molecular Weight394.81 g/mol
Exact Mass394.01
IUPAC Name4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
SMILESCC(S)CCSC(CS)CSC(CS)CSCCS
InChIInChI=1S/C12H26S7/c1-10(16)2-4-18-12(7-15)9-19-11(6-14)8-17-5-3-13/h10-16H,2-9H2,1H3
InChIKeyJMIUZFFYSAVGTI-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
3-(2-sulfanylethylsulfanyl)-2-[1-(2-sulfanylethylsulfanyl)butan-2-ylsulfanyl]propane-1-thiol;2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;3-(2-sulfanylethylsulfanyl)-2-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol
CID 160834171
3-(2-sulfanylethylsulfanyl)-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol
CID 23083486
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 130194145
2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;2-sulfanylpropane-1,3-diol
CID 163915227
1-(2-hydroxyethylsulfanyl)-3-[2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylpropan-2-ol;3-propylsulfanyl-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol;2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;3-(2-sulfanylethylsulfanyl)-2-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol
CID 158693477
trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane
CID 158040802
2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol
CID 150798859
2-(1-ethylsulfanylpropan-2-ylsulfanyl)-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 170090551
3-(disulfanyl)-2-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 155237339
2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol
CID 141470064

Frequently Asked Questions

What is the IUPAC name of 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol?
The IUPAC name of 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol (CID 175462193) is 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol.
What is the SMILES notation for 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol?
The canonical SMILES for 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol is CC(S)CCSC(CS)CSC(CS)CSCCS.
What is the InChIKey of 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol?
The InChIKey is JMIUZFFYSAVGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S7/c1-10(16)2-4-18-12(7-15)9-19-11(6-14)8-17-5-3-13/h10-16H,2-9H2,1H3.
What are the key properties of 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol?
4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol has a molecular weight of 394.81 g/mol, XLogP of 4.42, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol is sourced from PubChem (CID 175462193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).