(3-methyl-4-pentylsulfanylphenyl)methanamine

C13H21NS — CID 107761403

IUPAC(3-methyl-4-pentylsulfanylphenyl)methanamine
SMILESCCCCCSc1ccc(CN)cc1C
InChIInChI=1S/C13H21NS/c1-3-4-5-8-15-13-7-6-12(10-14)9-11(13)2/h6-7,9H,3-5,8,10,14H2,1-2H3
InChIKeyQQMAFVMJQXAHFC-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.74
Rot. Bonds6

About (3-methyl-4-pentylsulfanylphenyl)methanamine

(3-methyl-4-pentylsulfanylphenyl)methanamine (PubChem CID 107761403) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (3-methyl-4-pentylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(3-methyl-4-pentylsulfanylphenyl)methanamine
PubChem CID107761403
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(3-methyl-4-pentylsulfanylphenyl)methanamine
SMILESCCCCCSc1ccc(CN)cc1C
InChIInChI=1S/C13H21NS/c1-3-4-5-8-15-13-7-6-12(10-14)9-11(13)2/h6-7,9H,3-5,8,10,14H2,1-2H3
InChIKeyQQMAFVMJQXAHFC-UHFFFAOYSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-pentylsulfanylphenyl)methanamine?
The IUPAC name of (3-methyl-4-pentylsulfanylphenyl)methanamine (CID 107761403) is (3-methyl-4-pentylsulfanylphenyl)methanamine.
What is the SMILES notation for (3-methyl-4-pentylsulfanylphenyl)methanamine?
The canonical SMILES for (3-methyl-4-pentylsulfanylphenyl)methanamine is CCCCCSc1ccc(CN)cc1C.
What is the InChIKey of (3-methyl-4-pentylsulfanylphenyl)methanamine?
The InChIKey is QQMAFVMJQXAHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-3-4-5-8-15-13-7-6-12(10-14)9-11(13)2/h6-7,9H,3-5,8,10,14H2,1-2H3.
What are the key properties of (3-methyl-4-pentylsulfanylphenyl)methanamine?
(3-methyl-4-pentylsulfanylphenyl)methanamine has a molecular weight of 223.38 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-pentylsulfanylphenyl)methanamine is sourced from PubChem (CID 107761403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).