7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

C16H21NOS2 — CID 10852271

IUPAC7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESCCCCSC1C(=O)N2CCCSC12c1ccccc1
InChIInChI=1S/C16H21NOS2/c1-2-3-11-19-14-15(18)17-10-7-12-20-16(14,17)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3
InChIKeyNKEWWALZENNTLX-UHFFFAOYSA-N
MW307.48 g/mol
LogP3.72
Rot. Bonds5

About 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 10852271) has the molecular formula C16H21NOS2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID10852271
Molecular FormulaC16H21NOS2
Molecular Weight307.48 g/mol
Exact Mass307.11
IUPAC Name7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESCCCCSC1C(=O)N2CCCSC12c1ccccc1
InChIInChI=1S/C16H21NOS2/c1-2-3-11-19-14-15(18)17-10-7-12-20-16(14,17)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3
InChIKeyNKEWWALZENNTLX-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one with MolForge

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Related Compounds

4H-1,3-Thiazin-4-one, tetrahydro-3-methyl-2-phenyl-
CID 101177
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
4-Methylthio-1-benzyl-azetidin-2-one
CID 18782009
(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
(3R)-N,N-dibenzyl-3-phenyl-3-propylsulfanylpropanamide
CID 164674802
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

Frequently Asked Questions

What is the IUPAC name of 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 10852271) is 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is CCCCSC1C(=O)N2CCCSC12c1ccccc1.
What is the InChIKey of 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is NKEWWALZENNTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS2/c1-2-3-11-19-14-15(18)17-10-7-12-20-16(14,17)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3.
What are the key properties of 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 307.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 10852271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).