azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone

C15H21NOS — CID 60667458

IUPACazepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
SMILESCSCc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H21NOS/c1-18-12-13-7-6-8-14(11-13)15(17)16-9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyCLRHCXYAPRCXOJ-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.57
Rot. Bonds3

About azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone

azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone (PubChem CID 60667458) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
PubChem CID60667458
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Nameazepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
SMILESCSCc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H21NOS/c1-18-12-13-7-6-8-14(11-13)15(17)16-9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyCLRHCXYAPRCXOJ-UHFFFAOYSA-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

azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid
CID 63123560
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
[3-(methylsulfanylmethyl)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9398005
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
N'-(cyclohexanecarbonyl)-3-(methylsulfanylmethyl)benzohydrazide
CID 9327285
4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63721525
2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid
CID 104595426
[3-(2,2-dimethylpentyl)phenyl]-piperidin-1-ylmethanone
CID 126764258
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
3-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119911984
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone (CID 60667458) is azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone is CSCc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone?
The InChIKey is CLRHCXYAPRCXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-18-12-13-7-6-8-14(11-13)15(17)16-9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12H2,1H3.
What are the key properties of azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone?
azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone 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 azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 60667458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).