N-[methylsulfanyl(phenyl)methyl]propan-2-amine

C11H17NS — CID 143180866

IUPACN-[methylsulfanyl(phenyl)methyl]propan-2-amine
SMILESCSC(NC(C)C)c1ccccc1
InChIInChI=1S/C11H17NS/c1-9(2)12-11(13-3)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3
InChIKeySLHHKTFCJTYSDS-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.05
Rot. Bonds4

About N-[methylsulfanyl(phenyl)methyl]propan-2-amine

N-[methylsulfanyl(phenyl)methyl]propan-2-amine (PubChem CID 143180866) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is N-[methylsulfanyl(phenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[methylsulfanyl(phenyl)methyl]propan-2-amine
PubChem CID143180866
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC NameN-[methylsulfanyl(phenyl)methyl]propan-2-amine
SMILESCSC(NC(C)C)c1ccccc1
InChIInChI=1S/C11H17NS/c1-9(2)12-11(13-3)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3
InChIKeySLHHKTFCJTYSDS-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[methylsulfanyl(phenyl)methyl]propan-2-amine?
The IUPAC name of N-[methylsulfanyl(phenyl)methyl]propan-2-amine (CID 143180866) is N-[methylsulfanyl(phenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[methylsulfanyl(phenyl)methyl]propan-2-amine?
The canonical SMILES for N-[methylsulfanyl(phenyl)methyl]propan-2-amine is CSC(NC(C)C)c1ccccc1.
What is the InChIKey of N-[methylsulfanyl(phenyl)methyl]propan-2-amine?
The InChIKey is SLHHKTFCJTYSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-9(2)12-11(13-3)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3.
What are the key properties of N-[methylsulfanyl(phenyl)methyl]propan-2-amine?
N-[methylsulfanyl(phenyl)methyl]propan-2-amine has a molecular weight of 195.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methylsulfanyl(phenyl)methyl]propan-2-amine is sourced from PubChem (CID 143180866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).