N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine

C12H17NS — CID 79177509

IUPACN,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine
SMILESC=C(C)C(CSc1ccccc1)NC
InChIInChI=1S/C12H17NS/c1-10(2)12(13-3)9-14-11-7-5-4-6-8-11/h4-8,12-13H,1,9H2,2-3H3
InChIKeyWCSHSJBVIJCDDZ-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.94
Rot. Bonds5

About N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine

N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine (PubChem CID 79177509) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine
PubChem CID79177509
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC NameN,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine
SMILESC=C(C)C(CSc1ccccc1)NC
InChIInChI=1S/C12H17NS/c1-10(2)12(13-3)9-14-11-7-5-4-6-8-11/h4-8,12-13H,1,9H2,2-3H3
InChIKeyWCSHSJBVIJCDDZ-UHFFFAOYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine?
The IUPAC name of N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine (CID 79177509) is N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine.
What is the SMILES notation for N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine?
The canonical SMILES for N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine is C=C(C)C(CSc1ccccc1)NC.
What is the InChIKey of N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine?
The InChIKey is WCSHSJBVIJCDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-10(2)12(13-3)9-14-11-7-5-4-6-8-11/h4-8,12-13H,1,9H2,2-3H3.
What are the key properties of N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine?
N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine has a molecular weight of 207.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine is sourced from PubChem (CID 79177509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).