(5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one

C16H20OS — CID 12047696

IUPAC(5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one
SMILESCC1=CC[C@@H](C(C)CSc2ccccc2)CC1=O
InChIInChI=1S/C16H20OS/c1-12-8-9-14(10-16(12)17)13(2)11-18-15-6-4-3-5-7-15/h3-8,13-14H,9-11H2,1-2H3/t13?,14-/m1/s1
InChIKeyKWKUSAGOLWDFTP-ARLHGKGLSA-N
MW260.40 g/mol
LogP4.34
Rot. Bonds4

About (5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one

(5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one (PubChem CID 12047696) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is (5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one
PubChem CID12047696
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name(5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one
SMILESCC1=CC[C@@H](C(C)CSc2ccccc2)CC1=O
InChIInChI=1S/C16H20OS/c1-12-8-9-14(10-16(12)17)13(2)11-18-15-6-4-3-5-7-15/h3-8,13-14H,9-11H2,1-2H3/t13?,14-/m1/s1
InChIKeyKWKUSAGOLWDFTP-ARLHGKGLSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde
CID 102078346
6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
CID 123185010
2-phenylsulfanyl-1-(4-propan-2-ylphenyl)ethanamine
CID 64621935
(2-ethyl-3-methylbutyl)sulfanylbenzene
CID 10899831
(5R)-5-(1-hydroxybutan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-5-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-2-methyl-5-(1-phenylsulfanylpentan-2-yl)cyclohex-2-en-1-one
CID 158143622
propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate
CID 101239189
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine
CID 11086098
3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 118443604
2-phenylsulfanyl-1-(4-propan-2-ylphenyl)ethanol
CID 60981441
1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol
CID 90842092
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170

Frequently Asked Questions

What is the IUPAC name of (5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of (5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one (CID 12047696) is (5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for (5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one is CC1=CC[C@@H](C(C)CSc2ccccc2)CC1=O.
What is the InChIKey of (5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
The InChIKey is KWKUSAGOLWDFTP-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H20OS/c1-12-8-9-14(10-16(12)17)13(2)11-18-15-6-4-3-5-7-15/h3-8,13-14H,9-11H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of (5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
(5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one has a molecular weight of 260.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 12047696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).