(3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol

C12H15ClS — CID 125488746

IUPAC(3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol
SMILESC=C[C@](S)(CCC)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClS/c1-3-9-12(14,4-2)10-5-7-11(13)8-6-10/h4-8,14H,2-3,9H2,1H3/t12-/m0/s1
InChIKeyWPCDXQHUKGCAQJ-LBPRGKRZSA-N
MW226.77 g/mol
LogP4.45
Rot. Bonds4

About (3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol

(3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol (PubChem CID 125488746) has the molecular formula C12H15ClS and a molecular weight of 226.77 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol
PubChem CID125488746
Molecular FormulaC12H15ClS
Molecular Weight226.77 g/mol
Exact Mass226.06
IUPAC Name(3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol
SMILESC=C[C@](S)(CCC)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClS/c1-3-9-12(14,4-2)10-5-7-11(13)8-6-10/h4-8,14H,2-3,9H2,1H3/t12-/m0/s1
InChIKeyWPCDXQHUKGCAQJ-LBPRGKRZSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol?
The IUPAC name of (3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol (CID 125488746) is (3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol?
The canonical SMILES for (3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol is C=C[C@](S)(CCC)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol?
The InChIKey is WPCDXQHUKGCAQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15ClS/c1-3-9-12(14,4-2)10-5-7-11(13)8-6-10/h4-8,14H,2-3,9H2,1H3/t12-/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol?
(3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol has a molecular weight of 226.77 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)hex-1-ene-3-thiol is sourced from PubChem (CID 125488746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).