2-butyloctane-1-thiol

C12H26S — CID 22908239

IUPAC2-butyloctane-1-thiol
SMILESCCCCCCC(CS)CCCC
InChIInChI=1S/C12H26S/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeySTXQAIWKOBWHGT-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.69
Rot. Bonds9

About 2-butyloctane-1-thiol

2-butyloctane-1-thiol (PubChem CID 22908239) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 2-butyloctane-1-thiol.

Molecular Properties

Compound Name2-butyloctane-1-thiol
PubChem CID22908239
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name2-butyloctane-1-thiol
SMILESCCCCCCC(CS)CCCC
InChIInChI=1S/C12H26S/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeySTXQAIWKOBWHGT-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.69
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 2-butyloctane-1-thiol?
The IUPAC name of 2-butyloctane-1-thiol (CID 22908239) is 2-butyloctane-1-thiol.
What is the SMILES notation for 2-butyloctane-1-thiol?
The canonical SMILES for 2-butyloctane-1-thiol is CCCCCCC(CS)CCCC.
What is the InChIKey of 2-butyloctane-1-thiol?
The InChIKey is STXQAIWKOBWHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-butyloctane-1-thiol?
2-butyloctane-1-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctane-1-thiol is sourced from PubChem (CID 22908239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).