1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene

C11H15ClS — CID 123381872

IUPAC1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene
SMILESCC=CC1C=CC=C(Cl)C1SCC
InChIInChI=1S/C11H15ClS/c1-3-6-9-7-5-8-10(12)11(9)13-4-2/h3,5-9,11H,4H2,1-2H3
InChIKeyFYOAEKARBAWAQC-UHFFFAOYSA-N
MW214.76 g/mol
LogP3.99
Rot. Bonds3

About 1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene

1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene (PubChem CID 123381872) has the molecular formula C11H15ClS and a molecular weight of 214.76 g/mol. Its IUPAC name is 1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene
PubChem CID123381872
Molecular FormulaC11H15ClS
Molecular Weight214.76 g/mol
Exact Mass214.06
IUPAC Name1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene
SMILESCC=CC1C=CC=C(Cl)C1SCC
InChIInChI=1S/C11H15ClS/c1-3-6-9-7-5-8-10(12)11(9)13-4-2/h3,5-9,11H,4H2,1-2H3
InChIKeyFYOAEKARBAWAQC-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.76
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Ethylsulfanyl-6-methylcyclohexa-1,3-diene
CID 18977816
1,6-Dichloro-6-ethylsulfanylcyclohexa-1,3-diene
CID 19905838
2-propan-2-yl-2H-thiopyran
CID 58503063
5-Chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene
CID 67916520
1-Chloro-6-ethyl-3-methylsulfanylcyclohexa-1,3-diene
CID 68311920
1,3-Dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene
CID 70956849
3-Chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene
CID 89343681
5-(Methylsulfanylmethyl)cyclohexa-1,3-diene
CID 89343963
3-Chloro-2-ethyl-3a,7a-dihydro-1-benzothiophene
CID 117730707
7-Chloro-5-methyl-3a,7a-dihydro-1-benzothiophene
CID 118474892
1-Chloro-5-methyl-4-propylsulfanylcyclohexa-1,3-diene
CID 123139055
5-Methyl-2-propylsulfanylcyclohexa-1,3-diene
CID 123417139

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene (CID 123381872) is 1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene is CC=CC1C=CC=C(Cl)C1SCC.
What is the InChIKey of 1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene?
The InChIKey is FYOAEKARBAWAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClS/c1-3-6-9-7-5-8-10(12)11(9)13-4-2/h3,5-9,11H,4H2,1-2H3.
What are the key properties of 1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene?
1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene has a molecular weight of 214.76 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene is sourced from PubChem (CID 123381872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).