N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline

C11H17NO2S2 — CID 60924451

IUPACN-(3-methylsulfanylpropyl)-3-methylsulfonylaniline
SMILESCSCCCNc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H17NO2S2/c1-15-8-4-7-12-10-5-3-6-11(9-10)16(2,13)14/h3,5-6,9,12H,4,7-8H2,1-2H3
InChIKeySBWLEWRZUNIDKE-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.26
Rot. Bonds6

About N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline

N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline (PubChem CID 60924451) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-3-methylsulfonylaniline
PubChem CID60924451
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC NameN-(3-methylsulfanylpropyl)-3-methylsulfonylaniline
SMILESCSCCCNc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H17NO2S2/c1-15-8-4-7-12-10-5-3-6-11(9-10)16(2,13)14/h3,5-6,9,12H,4,7-8H2,1-2H3
InChIKeySBWLEWRZUNIDKE-UHFFFAOYSA-N
XLogP2.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(3-methylsulfanylpropylamino)benzenesulfonamide
CID 43688461
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline
CID 60923432
1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 113487228
3-ethyl-N-(4-methylsulfanylbutyl)aniline
CID 103087215
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
N-(2-methylbutyl)-3-methylsulfonylaniline
CID 60924452
3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline
CID 54864413
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 103087246
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline?
The IUPAC name of N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline (CID 60924451) is N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline?
The canonical SMILES for N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline is CSCCCNc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline?
The InChIKey is SBWLEWRZUNIDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-15-8-4-7-12-10-5-3-6-11(9-10)16(2,13)14/h3,5-6,9,12H,4,7-8H2,1-2H3.
What are the key properties of N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline?
N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline has a molecular weight of 259.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline is sourced from PubChem (CID 60924451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).