(3S)-3,4-dimethylpentane-2-thione

C7H14S — CID 153298287

IUPAC(3S)-3,4-dimethylpentane-2-thione
SMILESCC(=S)[C@@H](C)C(C)C
InChIInChI=1S/C7H14S/c1-5(2)6(3)7(4)8/h5-6H,1-4H3/t6-/m0/s1
InChIKeyAGYYDEHLPAANAD-LURJTMIESA-N
MW130.26 g/mol
LogP2.67
Rot. Bonds2

About (3S)-3,4-dimethylpentane-2-thione

(3S)-3,4-dimethylpentane-2-thione (PubChem CID 153298287) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is (3S)-3,4-dimethylpentane-2-thione.

Molecular Properties

Compound Name(3S)-3,4-dimethylpentane-2-thione
PubChem CID153298287
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name(3S)-3,4-dimethylpentane-2-thione
SMILESCC(=S)[C@@H](C)C(C)C
InChIInChI=1S/C7H14S/c1-5(2)6(3)7(4)8/h5-6H,1-4H3/t6-/m0/s1
InChIKeyAGYYDEHLPAANAD-LURJTMIESA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.67
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

3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene
CID 163218774
3,4-dimethylpentan-2-one;sulfane
CID 158809949
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
2,5,6-trimethylhept-1-en-4-one
CID 115780430
(3R)-3,5-dimethylhexane-2-thione
CID 153298597
3,4-dimethylpentan-2-ylidenecyclopropane
CID 123187570
CID 23619094
CID 23619094
2,3-dimethylbutane;methanol
CID 142260145
(3R)-2,3-dimethylheptan-4-one
CID 121285503
2,3-dimethylheptan-4-one
CID 19867142
1,1-dimethoxypropane-2-thione
CID 87220026
3-ethanethioylpentane-2,4-dione
CID 23346848

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dimethylpentane-2-thione?
The IUPAC name of (3S)-3,4-dimethylpentane-2-thione (CID 153298287) is (3S)-3,4-dimethylpentane-2-thione.
What is the SMILES notation for (3S)-3,4-dimethylpentane-2-thione?
The canonical SMILES for (3S)-3,4-dimethylpentane-2-thione is CC(=S)[C@@H](C)C(C)C.
What is the InChIKey of (3S)-3,4-dimethylpentane-2-thione?
The InChIKey is AGYYDEHLPAANAD-LURJTMIESA-N. The full InChI is InChI=1S/C7H14S/c1-5(2)6(3)7(4)8/h5-6H,1-4H3/t6-/m0/s1.
What are the key properties of (3S)-3,4-dimethylpentane-2-thione?
(3S)-3,4-dimethylpentane-2-thione has a molecular weight of 130.26 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dimethylpentane-2-thione is sourced from PubChem (CID 153298287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).