4,4-dimethylhexane-3-thiol

C8H18S — CID 142722688

IUPAC4,4-dimethylhexane-3-thiol
SMILESCCC(S)C(C)(C)CC
InChIInChI=1S/C8H18S/c1-5-7(9)8(3,4)6-2/h7,9H,5-6H2,1-4H3
InChIKeyUYJKTVYYQDQDQT-UHFFFAOYSA-N
MW146.30 g/mol
LogP3.13
Rot. Bonds3

About 4,4-dimethylhexane-3-thiol

4,4-dimethylhexane-3-thiol (PubChem CID 142722688) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is 4,4-dimethylhexane-3-thiol.

Molecular Properties

Compound Name4,4-dimethylhexane-3-thiol
PubChem CID142722688
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Name4,4-dimethylhexane-3-thiol
SMILESCCC(S)C(C)(C)CC
InChIInChI=1S/C8H18S/c1-5-7(9)8(3,4)6-2/h7,9H,5-6H2,1-4H3
InChIKeyUYJKTVYYQDQDQT-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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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Related Compounds

4,4-dimethylheptane-3-thiol
CID 174721074
2-methyl-2-silyloxypentane-3-thiol
CID 173157471
(4S)-4-methoxy-3,3-dimethylhexane
CID 88893621
5,5-dimethyloctane-4-thiol
CID 175152485
4-ethyl-4-pentylnonane-3-thiol
CID 142722694
2-ethyl-3,3-dimethylpentanal
CID 172617213
2,2,3-tris(sulfanyl)pentanoic acid
CID 122472024
2,2-dimethylbutane;propane;2,3,3-trimethylpentane
CID 91438439
5,5-dimethylhexane-3-thiol
CID 23454501
6,6-dimethyloctane-3-thiol
CID 166858494
Silabutane-2-thiol
CID 21425877
3,3-dimethylpentan-2-yl(methyl)phosphane
CID 123328207

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhexane-3-thiol?
The IUPAC name of 4,4-dimethylhexane-3-thiol (CID 142722688) is 4,4-dimethylhexane-3-thiol.
What is the SMILES notation for 4,4-dimethylhexane-3-thiol?
The canonical SMILES for 4,4-dimethylhexane-3-thiol is CCC(S)C(C)(C)CC.
What is the InChIKey of 4,4-dimethylhexane-3-thiol?
The InChIKey is UYJKTVYYQDQDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-5-7(9)8(3,4)6-2/h7,9H,5-6H2,1-4H3.
What are the key properties of 4,4-dimethylhexane-3-thiol?
4,4-dimethylhexane-3-thiol has a molecular weight of 146.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexane-3-thiol is sourced from PubChem (CID 142722688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).