4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one

C14H20OS — CID 176697757

IUPAC4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one
SMILESCSC(CC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20OS/c1-14(2,3)13(15)10-12(16-4)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3
InChIKeyLHBSDVYTJHEWQZ-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.10
Rot. Bonds4

About 4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one

4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one (PubChem CID 176697757) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one
PubChem CID176697757
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one
SMILESCSC(CC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20OS/c1-14(2,3)13(15)10-12(16-4)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3
InChIKeyLHBSDVYTJHEWQZ-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-5-phenylheptan-3-one
CID 15091945
(5S,6S)-2,2,6,8-tetramethyl-5-phenylnonane-3,7-dione
CID 134905612
[(1R)-1-methylsulfanylpropyl]benzene
CID 89360897
2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione
CID 793748
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
CID 19850748
(2R)-2-methylsulfanyl-2-phenylacetamide
CID 101026307
2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione
CID 4301312
(3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one
CID 102206676
3-phenylpentanedioyl dichloride
CID 19103905
5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione
CID 126957324
(2R)-2-methylsulfanyl-N-[(1S)-2-methylsulfanyl-1-phenylethyl]propanamide
CID 97214831
S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate
CID 177481865

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one?
The IUPAC name of 4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one (CID 176697757) is 4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one is CSC(CC(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of 4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one?
The InChIKey is LHBSDVYTJHEWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-14(2,3)13(15)10-12(16-4)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one?
4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one has a molecular weight of 236.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one is sourced from PubChem (CID 176697757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).