(6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one

C17H21NOS — CID 10708450

IUPAC(6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESC=C(C)[C@H]1C(=O)N2CC(C)(C)CS[C@]12c1ccccc1
InChIInChI=1S/C17H21NOS/c1-12(2)14-15(19)18-10-16(3,4)11-20-17(14,18)13-8-6-5-7-9-13/h5-9,14H,1,10-11H2,2-4H3/t14-,17+/m0/s1
InChIKeyHECHSMCZUJTREY-WMLDXEAASA-N
MW287.43 g/mol
LogP3.65
Rot. Bonds2

About (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one

(6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 10708450) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID10708450
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name(6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESC=C(C)[C@H]1C(=O)N2CC(C)(C)CS[C@]12c1ccccc1
InChIInChI=1S/C17H21NOS/c1-12(2)14-15(19)18-10-16(3,4)11-20-17(14,18)13-8-6-5-7-9-13/h5-9,14H,1,10-11H2,2-4H3/t14-,17+/m0/s1
InChIKeyHECHSMCZUJTREY-WMLDXEAASA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one with MolForge

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Launch Full Analysis

Related Compounds

6-Benzyl-4-methyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
CID 14869288
(3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 101397901
(3S,4R)-1-ethyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 134919527
(3S,4S)-1-ethyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 134919576
[(1R,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate
CID 135015328
Methyl 2-(1-benzyl-2-oxo-1-azaspiro[3.5]nonane-3-carbonyl)sulfanylacetate
CID 178250738
N-benzyl-N-methyl-3-[1-(tetrahydro-3-thienyl)-4-piperidinyl]propanamide
CID 45241984
4,6-Dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
CID 14869285
6-Ethyl-4-methyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
CID 14869286
cis-7-(1-Methylethenyl)-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 22217562
(6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 101397903
1-Benzyl-3-benzylsulfanyl-4-phenylazetidin-2-one
CID 14416379

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 10708450) is (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one is C=C(C)[C@H]1C(=O)N2CC(C)(C)CS[C@]12c1ccccc1.
What is the InChIKey of (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is HECHSMCZUJTREY-WMLDXEAASA-N. The full InChI is InChI=1S/C17H21NOS/c1-12(2)14-15(19)18-10-16(3,4)11-20-17(14,18)13-8-6-5-7-9-13/h5-9,14H,1,10-11H2,2-4H3/t14-,17+/m0/s1.
What are the key properties of (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
(6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 287.43 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 10708450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).