4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol

C8H11ClS — CID 137472082

IUPAC4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol
SMILESCCC1=C(S)CCC(Cl)=C1
InChIInChI=1S/C8H11ClS/c1-2-6-5-7(9)3-4-8(6)10/h5,10H,2-4H2,1H3
InChIKeySLJYAFAXXZYQRM-UHFFFAOYSA-N
MW174.70 g/mol
LogP3.50
Rot. Bonds1

About 4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol

4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol (PubChem CID 137472082) has the molecular formula C8H11ClS and a molecular weight of 174.70 g/mol. Its IUPAC name is 4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol
PubChem CID137472082
Molecular FormulaC8H11ClS
Molecular Weight174.70 g/mol
Exact Mass174.03
IUPAC Name4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol
SMILESCCC1=C(S)CCC(Cl)=C1
InChIInChI=1S/C8H11ClS/c1-2-6-5-7(9)3-4-8(6)10/h5,10H,2-4H2,1H3
InChIKeySLJYAFAXXZYQRM-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.70
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol?
The IUPAC name of 4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol (CID 137472082) is 4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol is CCC1=C(S)CCC(Cl)=C1.
What is the InChIKey of 4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol?
The InChIKey is SLJYAFAXXZYQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClS/c1-2-6-5-7(9)3-4-8(6)10/h5,10H,2-4H2,1H3.
What are the key properties of 4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol?
4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol has a molecular weight of 174.70 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethylcyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 137472082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).