octane-2-thiol

C8H18S — CID 18145

IUPACoctane-2-thiol
SMILESCCCCCCC(C)S
InChIInChI=1S/C8H18S/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
InChIKeyBZXFEMZFRLXGCY-UHFFFAOYSA-N
MW146.30 g/mol
LogP3.28
Rot. Bonds5

About octane-2-thiol

octane-2-thiol (PubChem CID 18145) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is octane-2-thiol.

Molecular Properties

Compound Nameoctane-2-thiol
PubChem CID18145
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Nameoctane-2-thiol
SMILESCCCCCCC(C)S
InChIInChI=1S/C8H18S/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
InChIKeyBZXFEMZFRLXGCY-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.30
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of octane-2-thiol?
The IUPAC name of octane-2-thiol (CID 18145) is octane-2-thiol.
What is the SMILES notation for octane-2-thiol?
The canonical SMILES for octane-2-thiol is CCCCCCC(C)S.
What is the InChIKey of octane-2-thiol?
The InChIKey is BZXFEMZFRLXGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3.
What are the key properties of octane-2-thiol?
octane-2-thiol has a molecular weight of 146.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octane-2-thiol is sourced from PubChem (CID 18145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).