4-chloro-1-(2-thiophen-3-ylethyl)azepane

C12H18ClNS — CID 130637760

IUPAC4-chloro-1-(2-thiophen-3-ylethyl)azepane
SMILESClC1CCCN(CCc2ccsc2)CC1
InChIInChI=1S/C12H18ClNS/c13-12-2-1-6-14(8-4-12)7-3-11-5-9-15-10-11/h5,9-10,12H,1-4,6-8H2
InChIKeyPXJSLFLBQHZUPS-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.38
Rot. Bonds3

About 4-chloro-1-(2-thiophen-3-ylethyl)azepane

4-chloro-1-(2-thiophen-3-ylethyl)azepane (PubChem CID 130637760) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 4-chloro-1-(2-thiophen-3-ylethyl)azepane.

Molecular Properties

Compound Name4-chloro-1-(2-thiophen-3-ylethyl)azepane
PubChem CID130637760
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name4-chloro-1-(2-thiophen-3-ylethyl)azepane
SMILESClC1CCCN(CCc2ccsc2)CC1
InChIInChI=1S/C12H18ClNS/c13-12-2-1-6-14(8-4-12)7-3-11-5-9-15-10-11/h5,9-10,12H,1-4,6-8H2
InChIKeyPXJSLFLBQHZUPS-UHFFFAOYSA-N
XLogP3.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-thiophen-3-ylethyl)piperidin-4-amine
CID 61474548
3-methyl-1-(2-thiophen-3-ylethyl)pyrrolidine
CID 127001246
N-ethyl-1-(2-thiophen-3-ylethyl)piperidin-4-amine
CID 61474587
3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869318
3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64856486
4-chloro-N-(2-thiophen-3-ylethyl)cyclohexan-1-amine
CID 65023897
2-[1-(2-thiophen-3-ylethyl)azetidin-3-yl]acetic acid
CID 64618528
(3R)-3-chloro-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine
CID 69201531
4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane
CID 131162358
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
1-[1-(2-thiophen-3-ylethyl)azetidin-3-yl]piperazine
CID 66194837
N-[2-(4-methylpiperidin-1-yl)ethyl]-3-thiophen-3-ylpropanamide
CID 47036203

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-thiophen-3-ylethyl)azepane?
The IUPAC name of 4-chloro-1-(2-thiophen-3-ylethyl)azepane (CID 130637760) is 4-chloro-1-(2-thiophen-3-ylethyl)azepane.
What is the SMILES notation for 4-chloro-1-(2-thiophen-3-ylethyl)azepane?
The canonical SMILES for 4-chloro-1-(2-thiophen-3-ylethyl)azepane is ClC1CCCN(CCc2ccsc2)CC1.
What is the InChIKey of 4-chloro-1-(2-thiophen-3-ylethyl)azepane?
The InChIKey is PXJSLFLBQHZUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c13-12-2-1-6-14(8-4-12)7-3-11-5-9-15-10-11/h5,9-10,12H,1-4,6-8H2.
What are the key properties of 4-chloro-1-(2-thiophen-3-ylethyl)azepane?
4-chloro-1-(2-thiophen-3-ylethyl)azepane has a molecular weight of 243.80 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-thiophen-3-ylethyl)azepane is sourced from PubChem (CID 130637760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).