hexane-1,3-dithiol

C6H14S2 — CID 18522614

IUPAChexane-1,3-dithiol
SMILESCCCC(S)CCS
InChIInChI=1S/C6H14S2/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
InChIKeyPXNHROWYGDJGGN-UHFFFAOYSA-N
MW150.31 g/mol
LogP2.40
Rot. Bonds4

About hexane-1,3-dithiol

hexane-1,3-dithiol (PubChem CID 18522614) has the molecular formula C6H14S2 and a molecular weight of 150.31 g/mol. Its IUPAC name is hexane-1,3-dithiol.

Molecular Properties

Compound Namehexane-1,3-dithiol
PubChem CID18522614
Molecular FormulaC6H14S2
Molecular Weight150.31 g/mol
Exact Mass150.05
IUPAC Namehexane-1,3-dithiol
SMILESCCCC(S)CCS
InChIInChI=1S/C6H14S2/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
InChIKeyPXNHROWYGDJGGN-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-1,3-dithiol?
The IUPAC name of hexane-1,3-dithiol (CID 18522614) is hexane-1,3-dithiol.
What is the SMILES notation for hexane-1,3-dithiol?
The canonical SMILES for hexane-1,3-dithiol is CCCC(S)CCS.
What is the InChIKey of hexane-1,3-dithiol?
The InChIKey is PXNHROWYGDJGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S2/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3.
What are the key properties of hexane-1,3-dithiol?
hexane-1,3-dithiol has a molecular weight of 150.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,3-dithiol is sourced from PubChem (CID 18522614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).