3-[(5-methylthiophen-3-yl)methyl]azepane

C12H19NS — CID 130558865

IUPAC3-[(5-methylthiophen-3-yl)methyl]azepane
SMILESCc1cc(CC2CCCCNC2)cs1
InChIInChI=1S/C12H19NS/c1-10-6-12(9-14-10)7-11-4-2-3-5-13-8-11/h6,9,11,13H,2-5,7-8H2,1H3
InChIKeyNBJBIMLJACQVKC-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.99
Rot. Bonds2

About 3-[(5-methylthiophen-3-yl)methyl]azepane

3-[(5-methylthiophen-3-yl)methyl]azepane (PubChem CID 130558865) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 3-[(5-methylthiophen-3-yl)methyl]azepane.

Molecular Properties

Compound Name3-[(5-methylthiophen-3-yl)methyl]azepane
PubChem CID130558865
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name3-[(5-methylthiophen-3-yl)methyl]azepane
SMILESCc1cc(CC2CCCCNC2)cs1
InChIInChI=1S/C12H19NS/c1-10-6-12(9-14-10)7-11-4-2-3-5-13-8-11/h6,9,11,13H,2-5,7-8H2,1H3
InChIKeyNBJBIMLJACQVKC-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(azepan-3-ylmethyl)phenyl]methanol
CID 104680736
3-[(3,5-difluorophenyl)methyl]azepane
CID 105411836
N-methyl-3-[(5-methylthiophen-3-yl)methyl]cyclopentan-1-amine
CID 130558804
4-(azepan-3-ylmethyl)aniline
CID 131866248
3-[(3-methylphenyl)methyl]piperidine
CID 17039519
(3S)-3-[(3-methylphenyl)methyl]piperidine
CID 39345685
3-[(5-ethyl-2,3-dimethylphenyl)methyl]piperidine
CID 117335200
3-[(3-ethyl-4-methylphenyl)methyl]piperidine
CID 84785651
(3S)-3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
CID 39345701
3-methyl-5-(piperidin-3-ylmethyl)phenol
CID 84778623
2,3,6-trimethyl-4-(piperidin-3-ylmethyl)phenol
CID 117117997
2-methyl-4-[[(3R)-piperidin-3-yl]methyl]pyridine
CID 139490801

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-3-yl)methyl]azepane?
The IUPAC name of 3-[(5-methylthiophen-3-yl)methyl]azepane (CID 130558865) is 3-[(5-methylthiophen-3-yl)methyl]azepane.
What is the SMILES notation for 3-[(5-methylthiophen-3-yl)methyl]azepane?
The canonical SMILES for 3-[(5-methylthiophen-3-yl)methyl]azepane is Cc1cc(CC2CCCCNC2)cs1.
What is the InChIKey of 3-[(5-methylthiophen-3-yl)methyl]azepane?
The InChIKey is NBJBIMLJACQVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10-6-12(9-14-10)7-11-4-2-3-5-13-8-11/h6,9,11,13H,2-5,7-8H2,1H3.
What are the key properties of 3-[(5-methylthiophen-3-yl)methyl]azepane?
3-[(5-methylthiophen-3-yl)methyl]azepane has a molecular weight of 209.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-3-yl)methyl]azepane is sourced from PubChem (CID 130558865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).