2-(3-methylpentyl)-N-methylsulfanylaniline

C13H21NS — CID 143655612

IUPAC2-(3-methylpentyl)-N-methylsulfanylaniline
SMILESCCC(C)CCc1ccccc1NSC
InChIInChI=1S/C13H21NS/c1-4-11(2)9-10-12-7-5-6-8-13(12)14-15-3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyQCBFWZFEQYIFDG-UHFFFAOYSA-N
MW223.39 g/mol
LogP4.36
Rot. Bonds6

About 2-(3-methylpentyl)-N-methylsulfanylaniline

2-(3-methylpentyl)-N-methylsulfanylaniline (PubChem CID 143655612) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 2-(3-methylpentyl)-N-methylsulfanylaniline.

Molecular Properties

Compound Name2-(3-methylpentyl)-N-methylsulfanylaniline
PubChem CID143655612
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name2-(3-methylpentyl)-N-methylsulfanylaniline
SMILESCCC(C)CCc1ccccc1NSC
InChIInChI=1S/C13H21NS/c1-4-11(2)9-10-12-7-5-6-8-13(12)14-15-3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyQCBFWZFEQYIFDG-UHFFFAOYSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(3-methylpentyl)naphthalene
CID 18760982
1-methoxy-2-[(3R)-3-methylpentyl]benzene
CID 142086575
N-[2-(3-methylbutyl)phenyl]ethanesulfonamide
CID 59755785
N-benzyl-2-[(3S)-3-methyl-4-phenylbutyl]aniline
CID 143175520
2-(3-methylpentylsulfanyl)ethylbenzene
CID 153445059
1-methyl-2-(4-methylhexyl)benzene
CID 123235312
N-methylsulfanyl-2-[2-(methylsulfanylamino)phenyl]aniline
CID 89029786
1,2-ditert-butyl-3-(3-methylpentyl)benzene
CID 161124006
1-ethyl-2-(2-methylbutyl)benzene
CID 91267290
2-(3,4-dimethylpentyl)-N-methylaniline;ethane
CID 143226091
2-[2-(4-amino-3-methylbutyl)phenyl]-N-methylaniline
CID 143832136
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentyl)-N-methylsulfanylaniline?
The IUPAC name of 2-(3-methylpentyl)-N-methylsulfanylaniline (CID 143655612) is 2-(3-methylpentyl)-N-methylsulfanylaniline.
What is the SMILES notation for 2-(3-methylpentyl)-N-methylsulfanylaniline?
The canonical SMILES for 2-(3-methylpentyl)-N-methylsulfanylaniline is CCC(C)CCc1ccccc1NSC.
What is the InChIKey of 2-(3-methylpentyl)-N-methylsulfanylaniline?
The InChIKey is QCBFWZFEQYIFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-11(2)9-10-12-7-5-6-8-13(12)14-15-3/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of 2-(3-methylpentyl)-N-methylsulfanylaniline?
2-(3-methylpentyl)-N-methylsulfanylaniline has a molecular weight of 223.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentyl)-N-methylsulfanylaniline is sourced from PubChem (CID 143655612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).