hexane-1-thiol

C6H14S — CID 8106

IUPAChexane-1-thiol
SMILESCCCCCCS
InChIInChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChIKeyPMBXCGGQNSVESQ-UHFFFAOYSA-N
MW118.25 g/mol
LogP2.50
Rot. Bonds4

About hexane-1-thiol

hexane-1-thiol (PubChem CID 8106) has the molecular formula C6H14S and a molecular weight of 118.25 g/mol. Its IUPAC name is hexane-1-thiol.

Molecular Properties

Compound Namehexane-1-thiol
PubChem CID8106
Molecular FormulaC6H14S
Molecular Weight118.25 g/mol
Exact Mass118.08
IUPAC Namehexane-1-thiol
SMILESCCCCCCS
InChIInChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChIKeyPMBXCGGQNSVESQ-UHFFFAOYSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

Butanethiol
CID 8012
2-Butanethiol
CID 10560
1-Pentanethiol
CID 8067
1-Heptanethiol
CID 15422
1,6-Hexanedithiol
CID 14491
2-Pentanethiol
CID 62424
2-Heptanethiol
CID 522071
3-Pentanethiol
CID 69220
3-Hexanethiol
CID 102661
2-Hexanethiol
CID 519310
Heptane-4-thiol
CID 12627260
(2S)-Butane-2-thiol
CID 8029478

Frequently Asked Questions

What is the IUPAC name of hexane-1-thiol?
The IUPAC name of hexane-1-thiol (CID 8106) is hexane-1-thiol.
What is the SMILES notation for hexane-1-thiol?
The canonical SMILES for hexane-1-thiol is CCCCCCS.
What is the InChIKey of hexane-1-thiol?
The InChIKey is PMBXCGGQNSVESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3.
What are the key properties of hexane-1-thiol?
hexane-1-thiol has a molecular weight of 118.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1-thiol is sourced from PubChem (CID 8106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).