1-[(4-methylsulfanylphenyl)methyl]azepane

C14H21NS — CID 791371

IUPAC1-[(4-methylsulfanylphenyl)methyl]azepane
SMILESCSc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C14H21NS/c1-16-14-8-6-13(7-9-14)12-15-10-4-2-3-5-11-15/h6-9H,2-5,10-12H2,1H3
InChIKeyQEYWEKIGIDEREK-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.78
Rot. Bonds3

About 1-[(4-methylsulfanylphenyl)methyl]azepane

1-[(4-methylsulfanylphenyl)methyl]azepane (PubChem CID 791371) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]azepane
PubChem CID791371
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]azepane
SMILESCSc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C14H21NS/c1-16-14-8-6-13(7-9-14)12-15-10-4-2-3-5-11-15/h6-9H,2-5,10-12H2,1H3
InChIKeyQEYWEKIGIDEREK-UHFFFAOYSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,5-Tetrahydrobenzo[f][1,4]thiazepine
CID 12269106
N,N-dimethyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882974
4-(Methylthio)benzylamine
CID 2760080
1-Methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 763396
4-Benzyl-1-[4-(methylthio)benzyl]piperidine
CID 1377005
4-[4-(Methylthio)benzyl]thiomorpholine
CID 1377280
Azepan-1-yl[4-(methylsulfanyl)phenyl]methanethione
CID 7333697
[4-(Methylsulfanyl)phenyl](pyrrolidin-1-yl)methanethione
CID 7333695
(2-(4-(methylthio)benzyl)phenyl)-N,N-dimethylmethanamine
CID 44568694
8-methylsulfanyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 44363214
1-Ethyl-4-{[4-(methylthio)phenyl]carbonothioyl}piperazine
CID 963029
(4-Methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
CID 1301808

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]azepane?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]azepane (CID 791371) is 1-[(4-methylsulfanylphenyl)methyl]azepane.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]azepane?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]azepane is CSc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]azepane?
The InChIKey is QEYWEKIGIDEREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-16-14-8-6-13(7-9-14)12-15-10-4-2-3-5-11-15/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]azepane?
1-[(4-methylsulfanylphenyl)methyl]azepane has a molecular weight of 235.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]azepane is sourced from PubChem (CID 791371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).