2-[(3-chlorocyclohepten-1-yl)methyl]thiophene

C12H15ClS — CID 107383817

IUPAC2-[(3-chlorocyclohepten-1-yl)methyl]thiophene
SMILESClC1C=C(Cc2cccs2)CCCC1
InChIInChI=1S/C12H15ClS/c13-11-5-2-1-4-10(8-11)9-12-6-3-7-14-12/h3,6-8,11H,1-2,4-5,9H2
InChIKeyUWHUVLKMDNYLRF-UHFFFAOYSA-N
MW226.77 g/mol
LogP4.40
Rot. Bonds2

About 2-[(3-chlorocyclohepten-1-yl)methyl]thiophene

2-[(3-chlorocyclohepten-1-yl)methyl]thiophene (PubChem CID 107383817) has the molecular formula C12H15ClS and a molecular weight of 226.77 g/mol. Its IUPAC name is 2-[(3-chlorocyclohepten-1-yl)methyl]thiophene.

Molecular Properties

Compound Name2-[(3-chlorocyclohepten-1-yl)methyl]thiophene
PubChem CID107383817
Molecular FormulaC12H15ClS
Molecular Weight226.77 g/mol
Exact Mass226.06
IUPAC Name2-[(3-chlorocyclohepten-1-yl)methyl]thiophene
SMILESClC1C=C(Cc2cccs2)CCCC1
InChIInChI=1S/C12H15ClS/c13-11-5-2-1-4-10(8-11)9-12-6-3-7-14-12/h3,6-8,11H,1-2,4-5,9H2
InChIKeyUWHUVLKMDNYLRF-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorocyclohexen-1-yl)methyl]thiophene
CID 65177226
2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene
CID 107383981
3-(thiophen-2-ylmethyl)cyclohex-2-en-1-amine
CID 65171855
3-(thiophen-2-ylmethyl)cyclohex-2-en-1-one
CID 65171588
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene
CID 107888317
2-(2-thiophen-2-ylethyl)cyclohexan-1-one
CID 63773659
3-chloro-1-(2-methylsulfonylethyl)cycloheptene
CID 107384086
2-chloro-N-(thiophen-2-ylmethyl)cyclohexan-1-amine
CID 65025495
2-[2-(3-chlorocycloheptyl)ethyl]thiophene
CID 64507957
4-(thiophen-2-ylmethyl)phenol
CID 605440
1-cyclohexyl-2-thiophen-2-ylethanone
CID 61056881
2-(cyclopentylsulfanylmethyl)thiophene
CID 130677399

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorocyclohepten-1-yl)methyl]thiophene?
The IUPAC name of 2-[(3-chlorocyclohepten-1-yl)methyl]thiophene (CID 107383817) is 2-[(3-chlorocyclohepten-1-yl)methyl]thiophene.
What is the SMILES notation for 2-[(3-chlorocyclohepten-1-yl)methyl]thiophene?
The canonical SMILES for 2-[(3-chlorocyclohepten-1-yl)methyl]thiophene is ClC1C=C(Cc2cccs2)CCCC1.
What is the InChIKey of 2-[(3-chlorocyclohepten-1-yl)methyl]thiophene?
The InChIKey is UWHUVLKMDNYLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClS/c13-11-5-2-1-4-10(8-11)9-12-6-3-7-14-12/h3,6-8,11H,1-2,4-5,9H2.
What are the key properties of 2-[(3-chlorocyclohepten-1-yl)methyl]thiophene?
2-[(3-chlorocyclohepten-1-yl)methyl]thiophene has a molecular weight of 226.77 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorocyclohepten-1-yl)methyl]thiophene is sourced from PubChem (CID 107383817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).