1-(3-methylphenyl)sulfanyldodecan-2-amine

C19H33NS — CID 66087954

IUPAC1-(3-methylphenyl)sulfanyldodecan-2-amine
SMILESCCCCCCCCCCC(N)CSc1cccc(C)c1
InChIInChI=1S/C19H33NS/c1-3-4-5-6-7-8-9-10-13-18(20)16-21-19-14-11-12-17(2)15-19/h11-12,14-15,18H,3-10,13,16,20H2,1-2H3
InChIKeyOQBTXHRAEKARNB-UHFFFAOYSA-N
MW307.55 g/mol
LogP5.95
Rot. Bonds12

About 1-(3-methylphenyl)sulfanyldodecan-2-amine

1-(3-methylphenyl)sulfanyldodecan-2-amine (PubChem CID 66087954) has the molecular formula C19H33NS and a molecular weight of 307.55 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfanyldodecan-2-amine.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfanyldodecan-2-amine
PubChem CID66087954
Molecular FormulaC19H33NS
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC Name1-(3-methylphenyl)sulfanyldodecan-2-amine
SMILESCCCCCCCCCCC(N)CSc1cccc(C)c1
InChIInChI=1S/C19H33NS/c1-3-4-5-6-7-8-9-10-13-18(20)16-21-19-14-11-12-17(2)15-19/h11-12,14-15,18H,3-10,13,16,20H2,1-2H3
InChIKeyOQBTXHRAEKARNB-UHFFFAOYSA-N
XLogP5.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 55.95
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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Related Compounds

1-(3-bromophenyl)sulfanylundecan-2-amine
CID 66161373
1-(3-methylphenyl)sulfanylundecan-2-ol
CID 66086586
ethane;1-(3-methylphenyl)sulfanylpropan-2-amine
CID 145087254
1-(3-methylphenyl)sulfanyl-N-propylhexan-2-amine
CID 66086046
4-(4-methoxyphenyl)-1-(3-methylphenyl)sulfanylbutan-2-amine
CID 66086597
N-methyl-1-(3-methylphenyl)sulfanylpentan-2-amine
CID 64626090
1-(2,2-difluoroethylsulfanyl)-3-methylbenzene
CID 130741881
1-(3-methylphenyl)decan-1-ol
CID 63411280
2-amino-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64819222
1-(3-methylphenyl)sulfanylundecan-2-one
CID 66088123
1-N-methyl-1-N-(3-methylphenyl)heptane-1,2-diamine
CID 70562883
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfanyldodecan-2-amine?
The IUPAC name of 1-(3-methylphenyl)sulfanyldodecan-2-amine (CID 66087954) is 1-(3-methylphenyl)sulfanyldodecan-2-amine.
What is the SMILES notation for 1-(3-methylphenyl)sulfanyldodecan-2-amine?
The canonical SMILES for 1-(3-methylphenyl)sulfanyldodecan-2-amine is CCCCCCCCCCC(N)CSc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfanyldodecan-2-amine?
The InChIKey is OQBTXHRAEKARNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NS/c1-3-4-5-6-7-8-9-10-13-18(20)16-21-19-14-11-12-17(2)15-19/h11-12,14-15,18H,3-10,13,16,20H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)sulfanyldodecan-2-amine?
1-(3-methylphenyl)sulfanyldodecan-2-amine has a molecular weight of 307.55 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfanyldodecan-2-amine is sourced from PubChem (CID 66087954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).