cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane

C8H15ClS — CID 130847534

IUPACcis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane
SMILESCCS[C@@H]1CCCC[C@@H]1Cl
InChIInChI=1S/C8H15ClS/c1-2-10-8-6-4-3-5-7(8)9/h7-8H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyZPJLKKCBWQXEQD-JGVFFNPUSA-N
MW178.73 g/mol
LogP3.29
Rot. Bonds2

About cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane

cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane (PubChem CID 130847534) has the molecular formula C8H15ClS and a molecular weight of 178.73 g/mol. Its IUPAC name is cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane.

Molecular Properties

Compound Namecis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane
PubChem CID130847534
Molecular FormulaC8H15ClS
Molecular Weight178.73 g/mol
Exact Mass178.06
IUPAC Namecis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane
SMILESCCS[C@@H]1CCCC[C@@H]1Cl
InChIInChI=1S/C8H15ClS/c1-2-10-8-6-4-3-5-7(8)9/h7-8H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyZPJLKKCBWQXEQD-JGVFFNPUSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.73
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane?
The IUPAC name of cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane (CID 130847534) is cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane.
What is the SMILES notation for cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane?
The canonical SMILES for cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane is CCS[C@@H]1CCCC[C@@H]1Cl.
What is the InChIKey of cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane?
The InChIKey is ZPJLKKCBWQXEQD-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H15ClS/c1-2-10-8-6-4-3-5-7(8)9/h7-8H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane?
cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane has a molecular weight of 178.73 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane is sourced from PubChem (CID 130847534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).