1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene

C12H15NOS — CID 54053146

IUPAC1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene
SMILESCc1ccc(SCCCN=C=O)c(C)c1
InChIInChI=1S/C12H15NOS/c1-10-4-5-12(11(2)8-10)15-7-3-6-13-9-14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyLUJCCYSWAVPHDP-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.12
Rot. Bonds5

About 1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene

1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene (PubChem CID 54053146) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene
PubChem CID54053146
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene
SMILESCc1ccc(SCCCN=C=O)c(C)c1
InChIInChI=1S/C12H15NOS/c1-10-4-5-12(11(2)8-10)15-7-3-6-13-9-14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyLUJCCYSWAVPHDP-UHFFFAOYSA-N
XLogP3.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene?
The IUPAC name of 1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene (CID 54053146) is 1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene.
What is the SMILES notation for 1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene?
The canonical SMILES for 1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene is Cc1ccc(SCCCN=C=O)c(C)c1.
What is the InChIKey of 1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene?
The InChIKey is LUJCCYSWAVPHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-10-4-5-12(11(2)8-10)15-7-3-6-13-9-14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene?
1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene has a molecular weight of 221.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene is sourced from PubChem (CID 54053146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).