1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene

C8H11ClS — CID 123555984

IUPAC1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(SCCl)CC1
InChIInChI=1S/C8H11ClS/c1-7-2-4-8(5-3-7)10-6-9/h2,4H,3,5-6H2,1H3
InChIKeyYXHHNZPQKHZFKK-UHFFFAOYSA-N
MW174.70 g/mol
LogP3.54
Rot. Bonds2

About 1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene

1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene (PubChem CID 123555984) has the molecular formula C8H11ClS and a molecular weight of 174.70 g/mol. Its IUPAC name is 1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene
PubChem CID123555984
Molecular FormulaC8H11ClS
Molecular Weight174.70 g/mol
Exact Mass174.03
IUPAC Name1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(SCCl)CC1
InChIInChI=1S/C8H11ClS/c1-7-2-4-8(5-3-7)10-6-9/h2,4H,3,5-6H2,1H3
InChIKeyYXHHNZPQKHZFKK-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.70
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene (CID 123555984) is 1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene is CC1=CC=C(SCCl)CC1.
What is the InChIKey of 1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene?
The InChIKey is YXHHNZPQKHZFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClS/c1-7-2-4-8(5-3-7)10-6-9/h2,4H,3,5-6H2,1H3.
What are the key properties of 1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene?
1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene has a molecular weight of 174.70 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfanyl)-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 123555984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).