(1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde

C15H16O2S — CID 102037621

IUPAC(1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=C(Sc2ccccc2)CC[C@](C)(C=O)C1=O
InChIInChI=1S/C15H16O2S/c1-11-13(18-12-6-4-3-5-7-12)8-9-15(2,10-16)14(11)17/h3-7,10H,8-9H2,1-2H3/t15-/m1/s1
InChIKeyFNUNXYDUDJEWKB-OAHLLOKOSA-N
MW260.36 g/mol
LogP3.62
Rot. Bonds3

About (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde

(1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde (PubChem CID 102037621) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
PubChem CID102037621
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name(1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=C(Sc2ccccc2)CC[C@](C)(C=O)C1=O
InChIInChI=1S/C15H16O2S/c1-11-13(18-12-6-4-3-5-7-12)8-9-15(2,10-16)14(11)17/h3-7,10H,8-9H2,1-2H3/t15-/m1/s1
InChIKeyFNUNXYDUDJEWKB-OAHLLOKOSA-N
XLogP3.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(Phenylsulfanyl)cyclohex-1-ene-1-carbaldehyde
CID 2526121
6-Ethyl-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008267
6-Butyl-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008268
5,5-Dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
CID 12504866
3,7-Dimethyl-3-phenylsulfanyloct-6-enal
CID 23635312
2-Methyl-3-phenylsulfanylcyclohex-2-en-1-one
CID 13429211
3-Methoxy-1-methyl-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
CID 12291788
2,6-Dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one
CID 12950147
2,6-Dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 14568584
2,2-Dimethyl-6-p-tolylthiohexane-1,5-dione
CID 14664943
(6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one
CID 25191168
(6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
CID 25191300

Frequently Asked Questions

What is the IUPAC name of (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde (CID 102037621) is (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde is CC1=C(Sc2ccccc2)CC[C@](C)(C=O)C1=O.
What is the InChIKey of (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is FNUNXYDUDJEWKB-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16O2S/c1-11-13(18-12-6-4-3-5-7-12)8-9-15(2,10-16)14(11)17/h3-7,10H,8-9H2,1-2H3/t15-/m1/s1.
What are the key properties of (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde?
(1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 260.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 102037621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).