2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide

C16H21NO2S — CID 129365022

IUPAC2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide
SMILESNC(=O)C[S@@](=O)Cc1ccccc1C1=CCCCCC1
InChIInChI=1S/C16H21NO2S/c17-16(18)12-20(19)11-14-9-5-6-10-15(14)13-7-3-1-2-4-8-13/h5-7,9-10H,1-4,8,11-12H2,(H2,17,18)/t20-/m0/s1
InChIKeyWHPYXDULBQXDIM-FQEVSTJZSA-N
MW291.42 g/mol
LogP2.77
Rot. Bonds5

About 2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide

2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide (PubChem CID 129365022) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide.

Molecular Properties

Compound Name2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide
PubChem CID129365022
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide
SMILESNC(=O)C[S@@](=O)Cc1ccccc1C1=CCCCCC1
InChIInChI=1S/C16H21NO2S/c17-16(18)12-20(19)11-14-9-5-6-10-15(14)13-7-3-1-2-4-8-13/h5-7,9-10H,1-4,8,11-12H2,(H2,17,18)/t20-/m0/s1
InChIKeyWHPYXDULBQXDIM-FQEVSTJZSA-N
XLogP2.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(cyclohexen-1-yl)phenyl]ethanamine
CID 115022405
2-[(2-thiophen-2-ylphenyl)methylsulfinyl]acetamide
CID 11623289
2-[(S)-(2-thiophen-2-ylphenyl)methylsulfinyl]acetamide
CID 124567027
2-[(S)-[2-(4-methylsulfanylphenyl)phenyl]methylsulfinyl]acetamide
CID 129411313
2-[(2-bromophenyl)methylsulfinyl]acetamide;ethane
CID 91127842
2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide
CID 23089126
2-(cyclohexen-1-yl)aniline;rhodium
CID 166447509
1-(2-phenylphenyl)cycloheptene
CID 71332036
(1E)-1-(2-chlorophenyl)cyclodecene
CID 165358965
2-[(R)-(4-phenylphenyl)methylsulfinyl]acetamide
CID 129364182
1-(cyclodecen-1-yl)cyclodecene
CID 54296371
(1E)-1-[(1E)-cyclopentadecen-1-yl]cyclopentadecene
CID 139760940

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide?
The IUPAC name of 2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide (CID 129365022) is 2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide.
What is the SMILES notation for 2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide?
The canonical SMILES for 2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide is NC(=O)C[S@@](=O)Cc1ccccc1C1=CCCCCC1.
What is the InChIKey of 2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide?
The InChIKey is WHPYXDULBQXDIM-FQEVSTJZSA-N. The full InChI is InChI=1S/C16H21NO2S/c17-16(18)12-20(19)11-14-9-5-6-10-15(14)13-7-3-1-2-4-8-13/h5-7,9-10H,1-4,8,11-12H2,(H2,17,18)/t20-/m0/s1.
What are the key properties of 2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide?
2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide has a molecular weight of 291.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide is sourced from PubChem (CID 129365022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).