2-dodecylsulfanylaniline

C18H31NS — CID 4670379

IUPAC2-dodecylsulfanylaniline
SMILESCCCCCCCCCCCCSc1ccccc1N
InChIInChI=1S/C18H31NS/c1-2-3-4-5-6-7-8-9-10-13-16-20-18-15-12-11-14-17(18)19/h11-12,14-15H,2-10,13,16,19H2,1H3
InChIKeyGKGSIUUNOMZNFW-UHFFFAOYSA-N
MW293.52 g/mol
LogP6.28
Rot. Bonds12

About 2-dodecylsulfanylaniline

2-dodecylsulfanylaniline (PubChem CID 4670379) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is 2-dodecylsulfanylaniline.

Molecular Properties

Compound Name2-dodecylsulfanylaniline
PubChem CID4670379
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC Name2-dodecylsulfanylaniline
SMILESCCCCCCCCCCCCSc1ccccc1N
InChIInChI=1S/C18H31NS/c1-2-3-4-5-6-7-8-9-10-13-16-20-18-15-12-11-14-17(18)19/h11-12,14-15H,2-10,13,16,19H2,1H3
InChIKeyGKGSIUUNOMZNFW-UHFFFAOYSA-N
XLogP6.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 56.28
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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Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanylaniline?
The IUPAC name of 2-dodecylsulfanylaniline (CID 4670379) is 2-dodecylsulfanylaniline.
What is the SMILES notation for 2-dodecylsulfanylaniline?
The canonical SMILES for 2-dodecylsulfanylaniline is CCCCCCCCCCCCSc1ccccc1N.
What is the InChIKey of 2-dodecylsulfanylaniline?
The InChIKey is GKGSIUUNOMZNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-2-3-4-5-6-7-8-9-10-13-16-20-18-15-12-11-14-17(18)19/h11-12,14-15H,2-10,13,16,19H2,1H3.
What are the key properties of 2-dodecylsulfanylaniline?
2-dodecylsulfanylaniline has a molecular weight of 293.52 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanylaniline is sourced from PubChem (CID 4670379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).