4-Mercapto-1-octanol

C8H18OS — CID 117910869

IUPAC4-sulfanyloctan-1-ol
SMILESCCCCC(CCCO)S
InChIInChI=1S/C8H18OS/c1-2-3-5-8(10)6-4-7-9/h8-10H,2-7H2,1H3
InChIKeyJANHCJQUCRCVOO-UHFFFAOYSA-N
MW162.30 g/mol
LogP2.40
Rot. Bonds6

About 4-Mercapto-1-octanol

4-Mercapto-1-octanol (PubChem CID 117910869) has the molecular formula C8H18OS and a molecular weight of 162.30 g/mol. Its IUPAC name is 4-sulfanyloctan-1-ol.

Molecular Properties

Compound Name4-Mercapto-1-octanol
PubChem CID117910869
Molecular FormulaC8H18OS
Molecular Weight162.30 g/mol
Exact Mass162.11
IUPAC Name4-sulfanyloctan-1-ol
SMILESCCCCC(CCCO)S
InChIInChI=1S/C8H18OS/c1-2-3-5-8(10)6-4-7-9/h8-10H,2-7H2,1H3
InChIKeyJANHCJQUCRCVOO-UHFFFAOYSA-N
XLogP2.40
TPSA21.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity66

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
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

3-Mercaptohexanol
CID 521348
1-Undecanol, 2,11-dimercapto-
CID 474219
8-Mercapto-1-octanol
CID 11041028
11-Mercaptoundecanol
CID 261824
9-Mercapto-1-nonanol
CID 46201499
7-Sulfanylheptan-1-OL
CID 15264021
3-Mercaptoheptanol
CID 6430894
3-Mercaptohexanol, (S)-
CID 7162054
12-Sulfanyldodecan-1-ol
CID 15274183
Oxystearylsulfur
CID 19983403
3-Mercaptooctanol
CID 6430897
1-Hexanol, 2-mercapto-
CID 549704

Frequently Asked Questions

What is the IUPAC name of 4-Mercapto-1-octanol?
The IUPAC name of 4-Mercapto-1-octanol (CID 117910869) is 4-sulfanyloctan-1-ol.
What is the SMILES notation for 4-Mercapto-1-octanol?
The canonical SMILES for 4-Mercapto-1-octanol is CCCCC(CCCO)S.
What is the InChIKey of 4-Mercapto-1-octanol?
The InChIKey is JANHCJQUCRCVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS/c1-2-3-5-8(10)6-4-7-9/h8-10H,2-7H2,1H3.
What are the key properties of 4-Mercapto-1-octanol?
4-Mercapto-1-octanol has a molecular weight of 162.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Mercapto-1-octanol is sourced from PubChem (CID 117910869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).