5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene

C8H11ClS — CID 134377420

IUPAC5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=CC(C)C(Cl)C=C1
InChIInChI=1S/C8H11ClS/c1-6-5-7(10-2)3-4-8(6)9/h3-6,8H,1-2H3
InChIKeyPTTOXFFOOALMIJ-UHFFFAOYSA-N
MW174.70 g/mol
LogP3.05
Rot. Bonds1

About 5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene

5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene (PubChem CID 134377420) has the molecular formula C8H11ClS and a molecular weight of 174.70 g/mol. Its IUPAC name is 5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene
PubChem CID134377420
Molecular FormulaC8H11ClS
Molecular Weight174.70 g/mol
Exact Mass174.03
IUPAC Name5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=CC(C)C(Cl)C=C1
InChIInChI=1S/C8H11ClS/c1-6-5-7(10-2)3-4-8(6)9/h3-6,8H,1-2H3
InChIKeyPTTOXFFOOALMIJ-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.70
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-6-ethyl-3-methylsulfanylcyclohexa-1,3-diene
CID 68311920
1-(1-Chloropropyl)-2-benzothiepine
CID 88748668
3-(1-Chloropropyl)-2-benzothiepine
CID 88748670
6-Methyl-2-methylsulfanylcyclohexa-1,3-diene
CID 89856959
5-Methyl-2-methylsulfanylcyclohexa-1,3-diene
CID 117681753
5-(Chloromethylsulfanyl)-5-methylcyclohexa-1,3-diene
CID 117781024
5-Chloro-6-methylsulfanylcyclohexa-1,3-diene
CID 123291201
1-Chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene
CID 123381872
(6R)-6-chloro-1-methyl-2-propan-2-ylsulfanylcyclohexa-1,3-diene
CID 132198773
(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
CID 134377480
(2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene
CID 134377589
1-Chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene
CID 138465311

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene (CID 134377420) is 5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene is CSC1=CC(C)C(Cl)C=C1.
What is the InChIKey of 5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is PTTOXFFOOALMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClS/c1-6-5-7(10-2)3-4-8(6)9/h3-6,8H,1-2H3.
What are the key properties of 5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene?
5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 174.70 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 134377420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).