N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine

C12H13NS — CID 4164467

IUPACN-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine
SMILESC/N=C1\CC(SC)=C1c1ccccc1
InChIInChI=1S/C12H13NS/c1-13-10-8-11(14-2)12(10)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/b13-10+
InChIKeyKPTFNUNIGKLKHE-JLHYYAGUSA-N
MW203.31 g/mol
LogP3.24
Rot. Bonds2

About N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine

N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine (PubChem CID 4164467) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine.

Molecular Properties

Compound NameN-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine
PubChem CID4164467
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC NameN-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine
SMILESC/N=C1\CC(SC)=C1c1ccccc1
InChIInChI=1S/C12H13NS/c1-13-10-8-11(14-2)12(10)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/b13-10+
InChIKeyKPTFNUNIGKLKHE-JLHYYAGUSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine?
The IUPAC name of N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine (CID 4164467) is N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine.
What is the SMILES notation for N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine?
The canonical SMILES for N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine is C/N=C1\CC(SC)=C1c1ccccc1.
What is the InChIKey of N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine?
The InChIKey is KPTFNUNIGKLKHE-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H13NS/c1-13-10-8-11(14-2)12(10)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/b13-10+.
What are the key properties of N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine?
N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine has a molecular weight of 203.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfanyl-2-phenylcyclobut-2-en-1-imine is sourced from PubChem (CID 4164467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).