(3-chloro-2-methylphenyl)methyl thiocyanate

C9H8ClNS — CID 88917639

IUPAC(3-chloro-2-methylphenyl)methyl thiocyanate
SMILESCc1c(Cl)cccc1CSC#N
InChIInChI=1S/C9H8ClNS/c1-7-8(5-12-6-11)3-2-4-9(7)10/h2-4H,5H2,1H3
InChIKeyRVSGEADBQCXSFA-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.36
Rot. Bonds2

About (3-chloro-2-methylphenyl)methyl thiocyanate

(3-chloro-2-methylphenyl)methyl thiocyanate (PubChem CID 88917639) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is (3-chloro-2-methylphenyl)methyl thiocyanate.

Molecular Properties

Compound Name(3-chloro-2-methylphenyl)methyl thiocyanate
PubChem CID88917639
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name(3-chloro-2-methylphenyl)methyl thiocyanate
SMILESCc1c(Cl)cccc1CSC#N
InChIInChI=1S/C9H8ClNS/c1-7-8(5-12-6-11)3-2-4-9(7)10/h2-4H,5H2,1H3
InChIKeyRVSGEADBQCXSFA-UHFFFAOYSA-N
XLogP3.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylphenyl)methyl thiocyanate?
The IUPAC name of (3-chloro-2-methylphenyl)methyl thiocyanate (CID 88917639) is (3-chloro-2-methylphenyl)methyl thiocyanate.
What is the SMILES notation for (3-chloro-2-methylphenyl)methyl thiocyanate?
The canonical SMILES for (3-chloro-2-methylphenyl)methyl thiocyanate is Cc1c(Cl)cccc1CSC#N.
What is the InChIKey of (3-chloro-2-methylphenyl)methyl thiocyanate?
The InChIKey is RVSGEADBQCXSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-7-8(5-12-6-11)3-2-4-9(7)10/h2-4H,5H2,1H3.
What are the key properties of (3-chloro-2-methylphenyl)methyl thiocyanate?
(3-chloro-2-methylphenyl)methyl thiocyanate has a molecular weight of 197.69 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylphenyl)methyl thiocyanate is sourced from PubChem (CID 88917639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).