3-dodecylsulfanyl-2-methylaniline

C19H33NS — CID 79128711

IUPAC3-dodecylsulfanyl-2-methylaniline
SMILESCCCCCCCCCCCCSc1cccc(N)c1C
InChIInChI=1S/C19H33NS/c1-3-4-5-6-7-8-9-10-11-12-16-21-19-15-13-14-18(20)17(19)2/h13-15H,3-12,16,20H2,1-2H3
InChIKeyODKUJCKZAOBBKE-UHFFFAOYSA-N
MW307.55 g/mol
LogP6.59
Rot. Bonds12

About 3-dodecylsulfanyl-2-methylaniline

3-dodecylsulfanyl-2-methylaniline (PubChem CID 79128711) has the molecular formula C19H33NS and a molecular weight of 307.55 g/mol. Its IUPAC name is 3-dodecylsulfanyl-2-methylaniline.

Molecular Properties

Compound Name3-dodecylsulfanyl-2-methylaniline
PubChem CID79128711
Molecular FormulaC19H33NS
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC Name3-dodecylsulfanyl-2-methylaniline
SMILESCCCCCCCCCCCCSc1cccc(N)c1C
InChIInChI=1S/C19H33NS/c1-3-4-5-6-7-8-9-10-11-12-16-21-19-15-13-14-18(20)17(19)2/h13-15H,3-12,16,20H2,1-2H3
InChIKeyODKUJCKZAOBBKE-UHFFFAOYSA-N
XLogP6.59
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 ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(tricosylsulfanyl)benzene
CID 91011021
3-[2-(ethylamino)ethylsulfanyl]-2-methylaniline
CID 79144114
1-methyl-2-undecylsulfanylbenzene
CID 173415196
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline
CID 79127297
2-nitro-3-pentylsulfanylaniline
CID 107765311
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382
5-chloro-2-nonylsulfanylaniline
CID 43129563
4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol
CID 79355067
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029
2-tetracosylsulfanylphenol
CID 139712021
3-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-2-methylaniline?
The IUPAC name of 3-dodecylsulfanyl-2-methylaniline (CID 79128711) is 3-dodecylsulfanyl-2-methylaniline.
What is the SMILES notation for 3-dodecylsulfanyl-2-methylaniline?
The canonical SMILES for 3-dodecylsulfanyl-2-methylaniline is CCCCCCCCCCCCSc1cccc(N)c1C.
What is the InChIKey of 3-dodecylsulfanyl-2-methylaniline?
The InChIKey is ODKUJCKZAOBBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NS/c1-3-4-5-6-7-8-9-10-11-12-16-21-19-15-13-14-18(20)17(19)2/h13-15H,3-12,16,20H2,1-2H3.
What are the key properties of 3-dodecylsulfanyl-2-methylaniline?
3-dodecylsulfanyl-2-methylaniline has a molecular weight of 307.55 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-2-methylaniline is sourced from PubChem (CID 79128711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).