(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one

C15H21NOS — CID 28771690

IUPAC(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
SMILESC[C@H](Sc1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C15H21NOS/c1-13(18-14-9-5-4-6-10-14)15(17)16-11-7-2-3-8-12-16/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3/t13-/m0/s1
InChIKeyGTQIHWNZANVHLI-ZDUSSCGKSA-N
MW263.41 g/mol
LogP3.57
Rot. Bonds3

About (2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one

(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one (PubChem CID 28771690) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
PubChem CID28771690
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
SMILESC[C@H](Sc1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C15H21NOS/c1-13(18-14-9-5-4-6-10-14)15(17)16-11-7-2-3-8-12-16/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3/t13-/m0/s1
InChIKeyGTQIHWNZANVHLI-ZDUSSCGKSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
CID 125142459
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid
CID 64929530
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 64661117
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46584944
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46550455

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one (CID 28771690) is (2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one is C[C@H](Sc1ccccc1)C(=O)N1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one?
The InChIKey is GTQIHWNZANVHLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NOS/c1-13(18-14-9-5-4-6-10-14)15(17)16-11-7-2-3-8-12-16/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one?
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one has a molecular weight of 263.41 g/mol, XLogP of 3.57, 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-phenylsulfanylpropan-1-one is sourced from PubChem (CID 28771690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).