3,7-dimethyloctane-1-thiol

C10H22S — CID 15661843

IUPAC3,7-dimethyloctane-1-thiol
SMILESCC(C)CCCC(C)CCS
InChIInChI=1S/C10H22S/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
InChIKeyRQWWXOUTWRSURG-UHFFFAOYSA-N
MW174.35 g/mol
LogP3.77
Rot. Bonds6

About 3,7-dimethyloctane-1-thiol

3,7-dimethyloctane-1-thiol (PubChem CID 15661843) has the molecular formula C10H22S and a molecular weight of 174.35 g/mol. Its IUPAC name is 3,7-dimethyloctane-1-thiol.

Molecular Properties

Compound Name3,7-dimethyloctane-1-thiol
PubChem CID15661843
Molecular FormulaC10H22S
Molecular Weight174.35 g/mol
Exact Mass174.14
IUPAC Name3,7-dimethyloctane-1-thiol
SMILESCC(C)CCCC(C)CCS
InChIInChI=1S/C10H22S/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
InChIKeyRQWWXOUTWRSURG-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctane-1-thiol?
The IUPAC name of 3,7-dimethyloctane-1-thiol (CID 15661843) is 3,7-dimethyloctane-1-thiol.
What is the SMILES notation for 3,7-dimethyloctane-1-thiol?
The canonical SMILES for 3,7-dimethyloctane-1-thiol is CC(C)CCCC(C)CCS.
What is the InChIKey of 3,7-dimethyloctane-1-thiol?
The InChIKey is RQWWXOUTWRSURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3.
What are the key properties of 3,7-dimethyloctane-1-thiol?
3,7-dimethyloctane-1-thiol has a molecular weight of 174.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctane-1-thiol is sourced from PubChem (CID 15661843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).