N-dodecyl-3-methylsulfanylaniline

C19H33NS — CID 63489797

IUPACN-dodecyl-3-methylsulfanylaniline
SMILESCCCCCCCCCCCCNc1cccc(SC)c1
InChIInChI=1S/C19H33NS/c1-3-4-5-6-7-8-9-10-11-12-16-20-18-14-13-15-19(17-18)21-2/h13-15,17,20H,3-12,16H2,1-2H3
InChIKeyPGXBORCZPNURCM-UHFFFAOYSA-N
MW307.55 g/mol
LogP6.74
Rot. Bonds13

About N-dodecyl-3-methylsulfanylaniline

N-dodecyl-3-methylsulfanylaniline (PubChem CID 63489797) has the molecular formula C19H33NS and a molecular weight of 307.55 g/mol. Its IUPAC name is N-dodecyl-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-dodecyl-3-methylsulfanylaniline
PubChem CID63489797
Molecular FormulaC19H33NS
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC NameN-dodecyl-3-methylsulfanylaniline
SMILESCCCCCCCCCCCCNc1cccc(SC)c1
InChIInChI=1S/C19H33NS/c1-3-4-5-6-7-8-9-10-11-12-16-20-18-14-13-15-19(17-18)21-2/h13-15,17,20H,3-12,16H2,1-2H3
InChIKeyPGXBORCZPNURCM-UHFFFAOYSA-N
XLogP6.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 56.74
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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Related Compounds

1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
3-N-octadecylbenzene-1,3-diamine
CID 154090035
3-bromo-N-octylaniline
CID 43129310
1-N-methyl-3-N-pentylbenzene-1,3-diamine
CID 117027123
N-hexyl-3-methoxyaniline
CID 15500485
N-nonadecylaniline
CID 54509054
methyl 4-(3-methylsulfanylanilino)butanoate
CID 43377793
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 54961605
N-heptylaniline;hydrate
CID 174886464

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-3-methylsulfanylaniline?
The IUPAC name of N-dodecyl-3-methylsulfanylaniline (CID 63489797) is N-dodecyl-3-methylsulfanylaniline.
What is the SMILES notation for N-dodecyl-3-methylsulfanylaniline?
The canonical SMILES for N-dodecyl-3-methylsulfanylaniline is CCCCCCCCCCCCNc1cccc(SC)c1.
What is the InChIKey of N-dodecyl-3-methylsulfanylaniline?
The InChIKey is PGXBORCZPNURCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NS/c1-3-4-5-6-7-8-9-10-11-12-16-20-18-14-13-15-19(17-18)21-2/h13-15,17,20H,3-12,16H2,1-2H3.
What are the key properties of N-dodecyl-3-methylsulfanylaniline?
N-dodecyl-3-methylsulfanylaniline has a molecular weight of 307.55 g/mol, XLogP of 6.74, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-3-methylsulfanylaniline is sourced from PubChem (CID 63489797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).