1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium

C8H12ClS+ — CID 146963742

IUPAC1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium
SMILESCC([SH2+])C1=CCC(Cl)C=C1
InChIInChI=1S/C8H11ClS/c1-6(10)7-2-4-8(9)5-3-7/h2-4,6,8,10H,5H2,1H3/p+1
InChIKeyALCBXNRZKSELFR-UHFFFAOYSA-O
MW175.70 g/mol
LogP1.88
Rot. Bonds1

About 1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium

1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium (PubChem CID 146963742) has the molecular formula C8H12ClS+ and a molecular weight of 175.70 g/mol. Its IUPAC name is 1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium.

Molecular Properties

Compound Name1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium
PubChem CID146963742
Molecular FormulaC8H12ClS+
Molecular Weight175.70 g/mol
Exact Mass175.03
IUPAC Name1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium
SMILESCC([SH2+])C1=CCC(Cl)C=C1
InChIInChI=1S/C8H11ClS/c1-6(10)7-2-4-8(9)5-3-7/h2-4,6,8,10H,5H2,1H3/p+1
InChIKeyALCBXNRZKSELFR-UHFFFAOYSA-O
XLogP1.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol
CID 87686145
(5-Chlorocyclohexa-1,3-dien-1-yl)methanethiol
CID 88283328
1-(1-Chloroethyl)-2-benzothiepine
CID 88747805
3-(1-Chloroethyl)-2-benzothiepine
CID 88747806
1-(1-Chloropropyl)-2-benzothiepine
CID 88748668
3-(1-Chloropropyl)-2-benzothiepine
CID 88748670
5-Chloro-2-methylcyclohexa-2,4-diene-1-thiol
CID 89259135
3,5-Dichloronona-5,7-diene-4-thiol
CID 123731851
(6R)-6-chloro-1-methyl-2-propan-2-ylsulfanylcyclohexa-1,3-diene
CID 132198773
4-Chloro-2-ethylcyclohexa-1,3-diene-1-thiol
CID 137472082
4-Chloro-5-methylcyclohexa-2,4-diene-1-thiol
CID 141163660
(6-Chlorocyclohexa-2,4-dien-1-yl)methanethiolate
CID 141859456

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium?
The IUPAC name of 1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium (CID 146963742) is 1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium.
What is the SMILES notation for 1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium?
The canonical SMILES for 1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium is CC([SH2+])C1=CCC(Cl)C=C1.
What is the InChIKey of 1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium?
The InChIKey is ALCBXNRZKSELFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11ClS/c1-6(10)7-2-4-8(9)5-3-7/h2-4,6,8,10H,5H2,1H3/p+1.
What are the key properties of 1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium?
1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium has a molecular weight of 175.70 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorocyclohexa-1,5-dien-1-yl)ethylsulfanium is sourced from PubChem (CID 146963742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).