(6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one

C17H20OS — CID 102037620

IUPAC(6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one
SMILESC/C=C/[C@@]1(C)CCC(Sc2ccccc2)=C(C)C1=O
InChIInChI=1S/C17H20OS/c1-4-11-17(3)12-10-15(13(2)16(17)18)19-14-8-6-5-7-9-14/h4-9,11H,10,12H2,1-3H3/b11-4+/t17-/m0/s1
InChIKeyDEYDYODQIHJNFU-ITHMCKDVSA-N
MW272.41 g/mol
LogP5.00
Rot. Bonds3

About (6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one

(6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one (PubChem CID 102037620) has the molecular formula C17H20OS and a molecular weight of 272.41 g/mol. Its IUPAC name is (6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one
PubChem CID102037620
Molecular FormulaC17H20OS
Molecular Weight272.41 g/mol
Exact Mass272.12
IUPAC Name(6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one
SMILESC/C=C/[C@@]1(C)CCC(Sc2ccccc2)=C(C)C1=O
InChIInChI=1S/C17H20OS/c1-4-11-17(3)12-10-15(13(2)16(17)18)19-14-8-6-5-7-9-14/h4-9,11H,10,12H2,1-3H3/b11-4+/t17-/m0/s1
InChIKeyDEYDYODQIHJNFU-ITHMCKDVSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5-[(4-methylphenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 276581
3-Hydroxy-5,5-dimethyl-2-(phenylthio)cyclohex-2-en-1-one
CID 2729649
(E)-1-phenyl-5-phenylsulfanylpent-1-en-3-one
CID 12842168
2-Ethyl-4-isobutyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008253
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
(2E,5E)-2,5-Bis({[4-(methylsulfanyl)phenyl]methylidene})cyclopentan-1-one
CID 24031027
(2E,5E)-2-(2-Methylpropylidene)-5-{[4-(methylsulfanyl)phenyl]methylidene}cyclopentan-1-one
CID 24058220
2-(4-Methylphenyl)sulfanylcyclohexa-2,5-diene-1,4-dione
CID 345331
3-(Phenylsulfanyl)-2-cyclohexen-1-one
CID 4356702
3,3-Dimethyl-1-(phenylsulfanyl)butan-2-one
CID 4423486
2-Pentanone, 4-methyl-4-(phenylthio)-
CID 11287250

Frequently Asked Questions

What is the IUPAC name of (6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of (6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one (CID 102037620) is (6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one is C/C=C/[C@@]1(C)CCC(Sc2ccccc2)=C(C)C1=O.
What is the InChIKey of (6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one?
The InChIKey is DEYDYODQIHJNFU-ITHMCKDVSA-N. The full InChI is InChI=1S/C17H20OS/c1-4-11-17(3)12-10-15(13(2)16(17)18)19-14-8-6-5-7-9-14/h4-9,11H,10,12H2,1-3H3/b11-4+/t17-/m0/s1.
What are the key properties of (6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one?
(6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one has a molecular weight of 272.41 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 102037620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).