(6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one

C17H20OS — CID 25191168

IUPAC(6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[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/h4-9H,1,10-12H2,2-3H3/t17-/m0/s1
InChIKeyVAENJECXQHHMCK-KRWDZBQOSA-N
MW272.41 g/mol
LogP5.00
Rot. Bonds4

About (6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one

(6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one (PubChem CID 25191168) 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-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one
PubChem CID25191168
Molecular FormulaC17H20OS
Molecular Weight272.41 g/mol
Exact Mass272.12
IUPAC Name(6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[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/h4-9H,1,10-12H2,2-3H3/t17-/m0/s1
InChIKeyVAENJECXQHHMCK-KRWDZBQOSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of (6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one (CID 25191168) is (6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one is C=CC[C@@]1(C)CCC(Sc2ccccc2)=C(C)C1=O.
What is the InChIKey of (6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is VAENJECXQHHMCK-KRWDZBQOSA-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/h4-9H,1,10-12H2,2-3H3/t17-/m0/s1.
What are the key properties of (6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one?
(6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 272.41 g/mol, XLogP of 5.00, 4 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-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 25191168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).