hexane-1,2,6-trithiol

C6H14S3 — CID 19383027

IUPAChexane-1,2,6-trithiol
SMILESSCCCCC(S)CS
InChIInChI=1S/C6H14S3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2
InChIKeyDDHPSZQYTIKAND-UHFFFAOYSA-N
MW182.38 g/mol
LogP2.31
Rot. Bonds5

About hexane-1,2,6-trithiol

hexane-1,2,6-trithiol (PubChem CID 19383027) has the molecular formula C6H14S3 and a molecular weight of 182.38 g/mol. Its IUPAC name is hexane-1,2,6-trithiol.

Molecular Properties

Compound Namehexane-1,2,6-trithiol
PubChem CID19383027
Molecular FormulaC6H14S3
Molecular Weight182.38 g/mol
Exact Mass182.03
IUPAC Namehexane-1,2,6-trithiol
SMILESSCCCCC(S)CS
InChIInChI=1S/C6H14S3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2
InChIKeyDDHPSZQYTIKAND-UHFFFAOYSA-N
XLogP2.31
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Hexanethiol
CID 8106
1,6-Hexanedithiol
CID 14491
1,4-Butanedithiol
CID 79148
1,5-Pentanedithiol
CID 70236
3-Hexanethiol
CID 102661
2-Hexanethiol
CID 519310
1,7-Heptanedithiol
CID 9920469
Cyclohexane-1,2-dithiol
CID 5242646
2,5-Hexanedithiol
CID 12272149
2,4-Pentanedithiol
CID 12397700
Dithiaoctane
CID 14942892
Heptane-2,4-dithiol
CID 17768354

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,6-trithiol?
The IUPAC name of hexane-1,2,6-trithiol (CID 19383027) is hexane-1,2,6-trithiol.
What is the SMILES notation for hexane-1,2,6-trithiol?
The canonical SMILES for hexane-1,2,6-trithiol is SCCCCC(S)CS.
What is the InChIKey of hexane-1,2,6-trithiol?
The InChIKey is DDHPSZQYTIKAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2.
What are the key properties of hexane-1,2,6-trithiol?
hexane-1,2,6-trithiol has a molecular weight of 182.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,6-trithiol is sourced from PubChem (CID 19383027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).