(1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine

C13H21NS — CID 142359966

IUPAC(1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine
SMILESCCCCSN[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C13H21NS/c1-4-5-10-15-14-12(3)13-8-6-11(2)7-9-13/h6-9,12,14H,4-5,10H2,1-3H3/t12-/m0/s1
InChIKeyNZEGGDPJRDJJBN-LBPRGKRZSA-N
MW223.39 g/mol
LogP4.09
Rot. Bonds6

About (1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine

(1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine (PubChem CID 142359966) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is (1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine
PubChem CID142359966
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name(1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine
SMILESCCCCSN[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C13H21NS/c1-4-5-10-15-14-12(3)13-8-6-11(2)7-9-13/h6-9,12,14H,4-5,10H2,1-3H3/t12-/m0/s1
InChIKeyNZEGGDPJRDJJBN-LBPRGKRZSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-heptylsulfanylethanamine
CID 142359955
cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine
CID 142360077
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine
CID 81356110
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
2-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]pentan-1-amine
CID 81350261
(1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol
CID 71201684
butane;ethane;1-methyl-4-[1-(4-methylphenyl)ethyl]benzene
CID 142590749
1-methyl-4-(5-methylundecan-2-yl)benzene
CID 90908464
1-methyl-4-undecan-6-ylbenzene
CID 54207407

Frequently Asked Questions

What is the IUPAC name of (1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine (CID 142359966) is (1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine is CCCCSN[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of (1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine?
The InChIKey is NZEGGDPJRDJJBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-5-10-15-14-12(3)13-8-6-11(2)7-9-13/h6-9,12,14H,4-5,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine?
(1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine has a molecular weight of 223.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 142359966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).