3-benzylpentane-2-thione

C12H16S — CID 134507494

IUPAC3-benzylpentane-2-thione
SMILESCCC(Cc1ccccc1)C(C)=S
InChIInChI=1S/C12H16S/c1-3-12(10(2)13)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyGOBUQRDJKLXOHY-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.65
Rot. Bonds4

About 3-benzylpentane-2-thione

3-benzylpentane-2-thione (PubChem CID 134507494) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 3-benzylpentane-2-thione.

Molecular Properties

Compound Name3-benzylpentane-2-thione
PubChem CID134507494
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name3-benzylpentane-2-thione
SMILESCCC(Cc1ccccc1)C(C)=S
InChIInChI=1S/C12H16S/c1-3-12(10(2)13)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyGOBUQRDJKLXOHY-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.65
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

alumane;3-benzylpentan-2-one
CID 174773852
2-benzyl-N-phenylbutanethioamide
CID 72751245
CID 163877038
CID 163877038
(4R)-4-benzyl-3-oxohexanoic acid
CID 158205731
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
3-benzylhexan-2-one
CID 12816361
2-methylpropyl 2-benzylbutanoate
CID 163514703
O-ethyl 2-benzyl-4,4-dimethylpentanethioate
CID 56605697
2-ethylbutylbenzene;methane
CID 158777195
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
3-benzylhexane-2,5-dione
CID 58379257
O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate
CID 88805770

Frequently Asked Questions

What is the IUPAC name of 3-benzylpentane-2-thione?
The IUPAC name of 3-benzylpentane-2-thione (CID 134507494) is 3-benzylpentane-2-thione.
What is the SMILES notation for 3-benzylpentane-2-thione?
The canonical SMILES for 3-benzylpentane-2-thione is CCC(Cc1ccccc1)C(C)=S.
What is the InChIKey of 3-benzylpentane-2-thione?
The InChIKey is GOBUQRDJKLXOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-3-12(10(2)13)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of 3-benzylpentane-2-thione?
3-benzylpentane-2-thione has a molecular weight of 192.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpentane-2-thione is sourced from PubChem (CID 134507494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).