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

C9H13ClS — CID 138465311

IUPAC1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=C(Cl)C(C)C(C)C=C1
InChIInChI=1S/C9H13ClS/c1-6-4-5-8(11-3)9(10)7(6)2/h4-7H,1-3H3
InChIKeyOMMADWGMACTAGZ-UHFFFAOYSA-N
MW188.72 g/mol
LogP3.64
Rot. Bonds1

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

1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene (PubChem CID 138465311) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is 1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene
PubChem CID138465311
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=C(Cl)C(C)C(C)C=C1
InChIInChI=1S/C9H13ClS/c1-6-4-5-8(11-3)9(10)7(6)2/h4-7H,1-3H3
InChIKeyOMMADWGMACTAGZ-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene (CID 138465311) is 1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene is CSC1=C(Cl)C(C)C(C)C=C1.
What is the InChIKey of 1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is OMMADWGMACTAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClS/c1-6-4-5-8(11-3)9(10)7(6)2/h4-7H,1-3H3.
What are the key properties of 1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene?
1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 188.72 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5,6-dimethyl-2-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 138465311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).