(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one

C16H21NOS — CID 90631124

IUPAC(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCSC(c2ccccc2C)CC1
InChIInChI=1S/C16H21NOS/c1-3-6-16(18)17-10-9-15(19-12-11-17)14-8-5-4-7-13(14)2/h3-8,15H,9-12H2,1-2H3/b6-3+
InChIKeyNAWCMNKHKLSJIX-ZZXKWVIFSA-N
MW275.42 g/mol
LogP3.58
Rot. Bonds2

About (E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one

(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one (PubChem CID 90631124) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is (E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
PubChem CID90631124
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCSC(c2ccccc2C)CC1
InChIInChI=1S/C16H21NOS/c1-3-6-16(18)17-10-9-15(19-12-11-17)14-8-5-4-7-13(14)2/h3-8,15H,9-12H2,1-2H3/b6-3+
InChIKeyNAWCMNKHKLSJIX-ZZXKWVIFSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318
(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 90629393
3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 121163705
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide
CID 90631095
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
2-(2-methylphenyl)thiomorpholine-4-carboxamide
CID 134584430
N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
CID 90631414

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one (CID 90631124) is (E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one is C/C=C/C(=O)N1CCSC(c2ccccc2C)CC1.
What is the InChIKey of (E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one?
The InChIKey is NAWCMNKHKLSJIX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H21NOS/c1-3-6-16(18)17-10-9-15(19-12-11-17)14-8-5-4-7-13(14)2/h3-8,15H,9-12H2,1-2H3/b6-3+.
What are the key properties of (E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one?
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one has a molecular weight of 275.42 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one is sourced from PubChem (CID 90631124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).