3-(3-methylsulfonylphenyl)propyl thiocyanate

C11H13NO2S2 — CID 112717687

IUPAC3-(3-methylsulfonylphenyl)propyl thiocyanate
SMILESCS(=O)(=O)c1cccc(CCCSC#N)c1
InChIInChI=1S/C11H13NO2S2/c1-16(13,14)11-6-2-4-10(8-11)5-3-7-15-9-12/h2,4,6,8H,3,5,7H2,1H3
InChIKeyXEIDQKJKBVARMI-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.24
Rot. Bonds5

About 3-(3-methylsulfonylphenyl)propyl thiocyanate

3-(3-methylsulfonylphenyl)propyl thiocyanate (PubChem CID 112717687) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)propyl thiocyanate.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)propyl thiocyanate
PubChem CID112717687
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name3-(3-methylsulfonylphenyl)propyl thiocyanate
SMILESCS(=O)(=O)c1cccc(CCCSC#N)c1
InChIInChI=1S/C11H13NO2S2/c1-16(13,14)11-6-2-4-10(8-11)5-3-7-15-9-12/h2,4,6,8H,3,5,7H2,1H3
InChIKeyXEIDQKJKBVARMI-UHFFFAOYSA-N
XLogP2.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-methylsulfonylphenyl)propyl thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tosylmethyl isocyanide
CID 161915
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Bay 11-7085
CID 5353432
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
alpha-(Methylsulphonyl)toluene
CID 76562
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143
p-Tolyl methyl sulfone
CID 18521
Tosylacetonitrile
CID 79776
3-((4-Methylphenyl)sulfonyl)-2-propenenitrile
CID 2301

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)propyl thiocyanate?
The IUPAC name of 3-(3-methylsulfonylphenyl)propyl thiocyanate (CID 112717687) is 3-(3-methylsulfonylphenyl)propyl thiocyanate.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)propyl thiocyanate?
The canonical SMILES for 3-(3-methylsulfonylphenyl)propyl thiocyanate is CS(=O)(=O)c1cccc(CCCSC#N)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)propyl thiocyanate?
The InChIKey is XEIDQKJKBVARMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-16(13,14)11-6-2-4-10(8-11)5-3-7-15-9-12/h2,4,6,8H,3,5,7H2,1H3.
What are the key properties of 3-(3-methylsulfonylphenyl)propyl thiocyanate?
3-(3-methylsulfonylphenyl)propyl thiocyanate has a molecular weight of 255.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)propyl thiocyanate is sourced from PubChem (CID 112717687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).