1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol

C12H26S7 — CID 118093150

IUPAC1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol
SMILESCC(S)(SCCCSCCS)SCCCSCCS
InChIInChI=1S/C12H26S7/c1-12(15,18-8-2-6-16-10-4-13)19-9-3-7-17-11-5-14/h13-15H,2-11H2,1H3
InChIKeyYLTFTCCVKHVYJD-UHFFFAOYSA-N
MW394.81 g/mol
LogP5.16
Rot. Bonds14

About 1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol

1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol (PubChem CID 118093150) has the molecular formula C12H26S7 and a molecular weight of 394.81 g/mol. Its IUPAC name is 1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol.

Molecular Properties

Compound Name1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol
PubChem CID118093150
Molecular FormulaC12H26S7
Molecular Weight394.81 g/mol
Exact Mass394.01
IUPAC Name1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol
SMILESCC(S)(SCCCSCCS)SCCCSCCS
InChIInChI=1S/C12H26S7/c1-12(15,18-8-2-6-16-10-4-13)19-9-3-7-17-11-5-14/h13-15H,2-11H2,1H3
InChIKeyYLTFTCCVKHVYJD-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.81
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137
2-butylsulfanylethanethiol
CID 3613970
3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250
2-dodecylsulfanylethanethiol
CID 19846581
2-[4-(disulfanyl)butylsulfanyl]ethanethiol
CID 150312826
2-(2,2-dimethylpropylsulfanyl)ethanethiol
CID 146651624
tris(2-dodecylsulfanylethanethiol);stibane
CID 173397568
1-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propane-1,2,2-trithiol
CID 150355710
2-[3-[3-(2-sulfanylethylsulfanyl)propoxy]propylsulfanyl]ethanethiol
CID 139710761
2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol
CID 167690782
2-(2-sulfanylethyldisulfanyl)ethanethiol;2-(2-sulfanylethylsulfanyl)ethanethiol
CID 158899446
2-(sulfanylmethylsulfanyl)ethanethiol;3-(sulfanylmethylsulfanyl)propane-1-thiol
CID 160544641

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol?
The IUPAC name of 1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol (CID 118093150) is 1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol.
What is the SMILES notation for 1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol?
The canonical SMILES for 1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol is CC(S)(SCCCSCCS)SCCCSCCS.
What is the InChIKey of 1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol?
The InChIKey is YLTFTCCVKHVYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S7/c1-12(15,18-8-2-6-16-10-4-13)19-9-3-7-17-11-5-14/h13-15H,2-11H2,1H3.
What are the key properties of 1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol?
1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol has a molecular weight of 394.81 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol is sourced from PubChem (CID 118093150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).