hexane-1,2,4-trithiol

C6H14S3 — CID 22937544

IUPAChexane-1,2,4-trithiol
SMILESCCC(S)CC(S)CS
InChIInChI=1S/C6H14S3/c1-2-5(8)3-6(9)4-7/h5-9H,2-4H2,1H3
InChIKeyOHQWPNAORARUOH-UHFFFAOYSA-N
MW182.38 g/mol
LogP2.31
Rot. Bonds4

About hexane-1,2,4-trithiol

hexane-1,2,4-trithiol (PubChem CID 22937544) has the molecular formula C6H14S3 and a molecular weight of 182.38 g/mol. Its IUPAC name is hexane-1,2,4-trithiol.

Molecular Properties

Compound Namehexane-1,2,4-trithiol
PubChem CID22937544
Molecular FormulaC6H14S3
Molecular Weight182.38 g/mol
Exact Mass182.03
IUPAC Namehexane-1,2,4-trithiol
SMILESCCC(S)CC(S)CS
InChIInChI=1S/C6H14S3/c1-2-5(8)3-6(9)4-7/h5-9H,2-4H2,1H3
InChIKeyOHQWPNAORARUOH-UHFFFAOYSA-N
XLogP2.31
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.38
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hexanethiol
CID 8106
1-Pentanethiol
CID 8067
2,3-Butanedithiol
CID 548353
1-Heptanethiol
CID 15422
1,6-Hexanedithiol
CID 14491
Amyl methyl disulfide
CID 522459
1,2-Butanedithiol
CID 61829
2-Heptanethiol
CID 522071
2-Pentanethiol
CID 62424
3-Pentanethiol
CID 69220
1,3-Butanedithiol
CID 520119
1-Pentanesulfenothioic acid
CID 21251947

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,4-trithiol?
The IUPAC name of hexane-1,2,4-trithiol (CID 22937544) is hexane-1,2,4-trithiol.
What is the SMILES notation for hexane-1,2,4-trithiol?
The canonical SMILES for hexane-1,2,4-trithiol is CCC(S)CC(S)CS.
What is the InChIKey of hexane-1,2,4-trithiol?
The InChIKey is OHQWPNAORARUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S3/c1-2-5(8)3-6(9)4-7/h5-9H,2-4H2,1H3.
What are the key properties of hexane-1,2,4-trithiol?
hexane-1,2,4-trithiol has a molecular weight of 182.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,4-trithiol is sourced from PubChem (CID 22937544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).