3,3-dimethylhexane-1-thiol

C8H18S — CID 86158241

IUPAC3,3-dimethylhexane-1-thiol
SMILESCCCC(C)(C)CCS
InChIInChI=1S/C8H18S/c1-4-5-8(2,3)6-7-9/h9H,4-7H2,1-3H3
InChIKeyOBNQQGVGJIPIBN-UHFFFAOYSA-N
MW146.30 g/mol
LogP3.13
Rot. Bonds4

About 3,3-dimethylhexane-1-thiol

3,3-dimethylhexane-1-thiol (PubChem CID 86158241) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is 3,3-dimethylhexane-1-thiol.

Molecular Properties

Compound Name3,3-dimethylhexane-1-thiol
PubChem CID86158241
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Name3,3-dimethylhexane-1-thiol
SMILESCCCC(C)(C)CCS
InChIInChI=1S/C8H18S/c1-4-5-8(2,3)6-7-9/h9H,4-7H2,1-3H3
InChIKeyOBNQQGVGJIPIBN-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.30
LogP ≤ 53.13
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 3,3-dimethylhexane-1-thiol?
The IUPAC name of 3,3-dimethylhexane-1-thiol (CID 86158241) is 3,3-dimethylhexane-1-thiol.
What is the SMILES notation for 3,3-dimethylhexane-1-thiol?
The canonical SMILES for 3,3-dimethylhexane-1-thiol is CCCC(C)(C)CCS.
What is the InChIKey of 3,3-dimethylhexane-1-thiol?
The InChIKey is OBNQQGVGJIPIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-4-5-8(2,3)6-7-9/h9H,4-7H2,1-3H3.
What are the key properties of 3,3-dimethylhexane-1-thiol?
3,3-dimethylhexane-1-thiol has a molecular weight of 146.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhexane-1-thiol is sourced from PubChem (CID 86158241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).