3-chloro-1-(2-ethylsulfanylethyl)cycloheptene

C11H19ClS — CID 107383885

IUPAC3-chloro-1-(2-ethylsulfanylethyl)cycloheptene
SMILESCCSCCC1=CC(Cl)CCCC1
InChIInChI=1S/C11H19ClS/c1-2-13-8-7-10-5-3-4-6-11(12)9-10/h9,11H,2-8H2,1H3
InChIKeySQFGUMYXBVSYDN-UHFFFAOYSA-N
MW218.79 g/mol
LogP4.24
Rot. Bonds4

About 3-chloro-1-(2-ethylsulfanylethyl)cycloheptene

3-chloro-1-(2-ethylsulfanylethyl)cycloheptene (PubChem CID 107383885) has the molecular formula C11H19ClS and a molecular weight of 218.79 g/mol. Its IUPAC name is 3-chloro-1-(2-ethylsulfanylethyl)cycloheptene.

Molecular Properties

Compound Name3-chloro-1-(2-ethylsulfanylethyl)cycloheptene
PubChem CID107383885
Molecular FormulaC11H19ClS
Molecular Weight218.79 g/mol
Exact Mass218.09
IUPAC Name3-chloro-1-(2-ethylsulfanylethyl)cycloheptene
SMILESCCSCCC1=CC(Cl)CCCC1
InChIInChI=1S/C11H19ClS/c1-2-13-8-7-10-5-3-4-6-11(12)9-10/h9,11H,2-8H2,1H3
InChIKeySQFGUMYXBVSYDN-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.79
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-ethylsulfanylethyl)cycloheptene?
The IUPAC name of 3-chloro-1-(2-ethylsulfanylethyl)cycloheptene (CID 107383885) is 3-chloro-1-(2-ethylsulfanylethyl)cycloheptene.
What is the SMILES notation for 3-chloro-1-(2-ethylsulfanylethyl)cycloheptene?
The canonical SMILES for 3-chloro-1-(2-ethylsulfanylethyl)cycloheptene is CCSCCC1=CC(Cl)CCCC1.
What is the InChIKey of 3-chloro-1-(2-ethylsulfanylethyl)cycloheptene?
The InChIKey is SQFGUMYXBVSYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClS/c1-2-13-8-7-10-5-3-4-6-11(12)9-10/h9,11H,2-8H2,1H3.
What are the key properties of 3-chloro-1-(2-ethylsulfanylethyl)cycloheptene?
3-chloro-1-(2-ethylsulfanylethyl)cycloheptene has a molecular weight of 218.79 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-ethylsulfanylethyl)cycloheptene is sourced from PubChem (CID 107383885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).