2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one

C12H24OS — CID 162170254

IUPAC2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one
SMILESCC(C)CC(C(=O)C(C)C)C(C)CS
InChIInChI=1S/C12H24OS/c1-8(2)6-11(10(5)7-14)12(13)9(3)4/h8-11,14H,6-7H2,1-5H3
InChIKeyQSUXNYJSDFHVRY-UHFFFAOYSA-N
MW216.39 g/mol
LogP3.44
Rot. Bonds6

About 2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one

2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one (PubChem CID 162170254) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one.

Molecular Properties

Compound Name2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one
PubChem CID162170254
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one
SMILESCC(C)CC(C(=O)C(C)C)C(C)CS
InChIInChI=1S/C12H24OS/c1-8(2)6-11(10(5)7-14)12(13)9(3)4/h8-11,14H,6-7H2,1-5H3
InChIKeyQSUXNYJSDFHVRY-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one
CID 162101589
bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one
CID 167659138
2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
CID 134511435
2,3,5-trimethylhexane-1-thiol
CID 56980634
2,8-dimethyl-4,6-bis(2-methylpropyl)nonan-5-one
CID 174839184
2,4-dimethylpentane
CID 157050020
2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
CID 18739782
3-(1-hydroxyethyl)-5-methylhexan-2-one
CID 130027593
N-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]acetamide
CID 58841973
4-methyl-2-[methyl(propan-2-yl)amino]-1-sulfanylpentan-3-one
CID 159039926
2,7-dimethyl-5-propan-2-yloctan-4-one
CID 140579631
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one?
The IUPAC name of 2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one (CID 162170254) is 2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one.
What is the SMILES notation for 2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one?
The canonical SMILES for 2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one is CC(C)CC(C(=O)C(C)C)C(C)CS.
What is the InChIKey of 2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one?
The InChIKey is QSUXNYJSDFHVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-8(2)6-11(10(5)7-14)12(13)9(3)4/h8-11,14H,6-7H2,1-5H3.
What are the key properties of 2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one?
2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one has a molecular weight of 216.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one is sourced from PubChem (CID 162170254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).