2-methyl-6-pent-4-enylsulfanylaniline

C12H17NS — CID 79146389

IUPAC2-methyl-6-pent-4-enylsulfanylaniline
SMILESC=CCCCSc1cccc(C)c1N
InChIInChI=1S/C12H17NS/c1-3-4-5-9-14-11-8-6-7-10(2)12(11)13/h3,6-8H,1,4-5,9,13H2,2H3
InChIKeyOTOJTLSSDUMLTC-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.64
Rot. Bonds5

About 2-methyl-6-pent-4-enylsulfanylaniline

2-methyl-6-pent-4-enylsulfanylaniline (PubChem CID 79146389) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 2-methyl-6-pent-4-enylsulfanylaniline.

Molecular Properties

Compound Name2-methyl-6-pent-4-enylsulfanylaniline
PubChem CID79146389
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name2-methyl-6-pent-4-enylsulfanylaniline
SMILESC=CCCCSc1cccc(C)c1N
InChIInChI=1S/C12H17NS/c1-3-4-5-9-14-11-8-6-7-10(2)12(11)13/h3,6-8H,1,4-5,9,13H2,2H3
InChIKeyOTOJTLSSDUMLTC-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.64
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[2-(methylamino)ethylsulfanyl]aniline
CID 79147212
2-[2-(ethylamino)ethylsulfanyl]-6-methylaniline
CID 79147132
2-methyl-6-[2-(3-methylphenoxy)ethylsulfanyl]aniline
CID 79147343
2-(2,3-dichloroprop-2-enylsulfanyl)-6-methylaniline
CID 79172755
2-(cyclobutylmethylsulfanyl)-6-methylaniline
CID 79146458
3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide
CID 79146563
2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79146896
2-methyl-6-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 79147482
1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol
CID 114494332
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
CID 79146462
2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79147491
N-methyl-1-(2-methylphenyl)sulfanylhept-6-en-2-amine
CID 66098431

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-pent-4-enylsulfanylaniline?
The IUPAC name of 2-methyl-6-pent-4-enylsulfanylaniline (CID 79146389) is 2-methyl-6-pent-4-enylsulfanylaniline.
What is the SMILES notation for 2-methyl-6-pent-4-enylsulfanylaniline?
The canonical SMILES for 2-methyl-6-pent-4-enylsulfanylaniline is C=CCCCSc1cccc(C)c1N.
What is the InChIKey of 2-methyl-6-pent-4-enylsulfanylaniline?
The InChIKey is OTOJTLSSDUMLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-3-4-5-9-14-11-8-6-7-10(2)12(11)13/h3,6-8H,1,4-5,9,13H2,2H3.
What are the key properties of 2-methyl-6-pent-4-enylsulfanylaniline?
2-methyl-6-pent-4-enylsulfanylaniline has a molecular weight of 207.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-pent-4-enylsulfanylaniline is sourced from PubChem (CID 79146389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).