4-methylhexane-3-thione

C7H14S — CID 145030562

IUPAC4-methylhexane-3-thione
SMILESCCC(=S)C(C)CC
InChIInChI=1S/C7H14S/c1-4-6(3)7(8)5-2/h6H,4-5H2,1-3H3
InChIKeyNONVRQIYIKXWJF-UHFFFAOYSA-N
MW130.26 g/mol
LogP2.81
Rot. Bonds3

About 4-methylhexane-3-thione

4-methylhexane-3-thione (PubChem CID 145030562) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is 4-methylhexane-3-thione.

Molecular Properties

Compound Name4-methylhexane-3-thione
PubChem CID145030562
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name4-methylhexane-3-thione
SMILESCCC(=S)C(C)CC
InChIInChI=1S/C7H14S/c1-4-6(3)7(8)5-2/h6H,4-5H2,1-3H3
InChIKeyNONVRQIYIKXWJF-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

butane;butane-2-thione;methane;2-methylbutane
CID 144524584
N-methyl-N-(2-methylbutanethioyl)propanamide
CID 155185491
2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial
CID 173273643
1-cyclobutyl-2-methylbutan-1-one
CID 79446135
(2S)-1-cyclobutyl-2-methylbutan-1-one
CID 142214969
(3R)-3-methylpent-1-en-2-ol
CID 89203555
ethane;ethyl 2-methylbutanoate
CID 144747106
ethane;2-methylbutanoic acid
CID 87621166
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792
methane;(2S)-2-methylbutanoic acid
CID 159302978
2,4-dimethyl-3-methylidenehexane
CID 90734956

Frequently Asked Questions

What is the IUPAC name of 4-methylhexane-3-thione?
The IUPAC name of 4-methylhexane-3-thione (CID 145030562) is 4-methylhexane-3-thione.
What is the SMILES notation for 4-methylhexane-3-thione?
The canonical SMILES for 4-methylhexane-3-thione is CCC(=S)C(C)CC.
What is the InChIKey of 4-methylhexane-3-thione?
The InChIKey is NONVRQIYIKXWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-4-6(3)7(8)5-2/h6H,4-5H2,1-3H3.
What are the key properties of 4-methylhexane-3-thione?
4-methylhexane-3-thione has a molecular weight of 130.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexane-3-thione is sourced from PubChem (CID 145030562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).