6,6-dimethyloctane-3-thiol

C10H22S — CID 166858494

IUPAC6,6-dimethyloctane-3-thiol
SMILESCCC(S)CCC(C)(C)CC
InChIInChI=1S/C10H22S/c1-5-9(11)7-8-10(3,4)6-2/h9,11H,5-8H2,1-4H3
InChIKeyOMNZNUAJIHKDQI-UHFFFAOYSA-N
MW174.35 g/mol
LogP3.91
Rot. Bonds5

About 6,6-dimethyloctane-3-thiol

6,6-dimethyloctane-3-thiol (PubChem CID 166858494) has the molecular formula C10H22S and a molecular weight of 174.35 g/mol. Its IUPAC name is 6,6-dimethyloctane-3-thiol.

Molecular Properties

Compound Name6,6-dimethyloctane-3-thiol
PubChem CID166858494
Molecular FormulaC10H22S
Molecular Weight174.35 g/mol
Exact Mass174.14
IUPAC Name6,6-dimethyloctane-3-thiol
SMILESCCC(S)CCC(C)(C)CC
InChIInChI=1S/C10H22S/c1-5-9(11)7-8-10(3,4)6-2/h9,11H,5-8H2,1-4H3
InChIKeyOMNZNUAJIHKDQI-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.35
LogP ≤ 53.91
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 6,6-dimethyloctane-3-thiol?
The IUPAC name of 6,6-dimethyloctane-3-thiol (CID 166858494) is 6,6-dimethyloctane-3-thiol.
What is the SMILES notation for 6,6-dimethyloctane-3-thiol?
The canonical SMILES for 6,6-dimethyloctane-3-thiol is CCC(S)CCC(C)(C)CC.
What is the InChIKey of 6,6-dimethyloctane-3-thiol?
The InChIKey is OMNZNUAJIHKDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S/c1-5-9(11)7-8-10(3,4)6-2/h9,11H,5-8H2,1-4H3.
What are the key properties of 6,6-dimethyloctane-3-thiol?
6,6-dimethyloctane-3-thiol has a molecular weight of 174.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyloctane-3-thiol is sourced from PubChem (CID 166858494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).