(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one

C15H20ClNOS — CID 92662148

IUPAC(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C15H20ClNOS/c1-12(19-14-8-6-13(16)7-9-14)15(18)17-10-4-2-3-5-11-17/h6-9,12H,2-5,10-11H2,1H3/t12-/m0/s1
InChIKeyMEXUYASJHPZITQ-LBPRGKRZSA-N
MW297.85 g/mol
LogP4.22
Rot. Bonds3

About (2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one

(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one (PubChem CID 92662148) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
PubChem CID92662148
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC Name(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C15H20ClNOS/c1-12(19-14-8-6-13(16)7-9-14)15(18)17-10-4-2-3-5-11-17/h6-9,12H,2-5,10-11H2,1H3/t12-/m0/s1
InChIKeyMEXUYASJHPZITQ-LBPRGKRZSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595
2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 55378447
(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
CID 125142459
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid
CID 64929530

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one (CID 92662148) is (2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one is C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one?
The InChIKey is MEXUYASJHPZITQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClNOS/c1-12(19-14-8-6-13(16)7-9-14)15(18)17-10-4-2-3-5-11-17/h6-9,12H,2-5,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one?
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one has a molecular weight of 297.85 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 92662148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).