[3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine

C14H23NO2S2 — CID 107752285

IUPAC[3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine
SMILESCCC(C)CSCCS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C14H23NO2S2/c1-3-12(2)11-18-7-8-19(16,17)14-6-4-5-13(9-14)10-15/h4-6,9,12H,3,7-8,10-11,15H2,1-2H3
InChIKeyHFDJCXLGCXDVPJ-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.70
Rot. Bonds8

About [3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine

[3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine (PubChem CID 107752285) has the molecular formula C14H23NO2S2 and a molecular weight of 301.48 g/mol. Its IUPAC name is [3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine
PubChem CID107752285
Molecular FormulaC14H23NO2S2
Molecular Weight301.48 g/mol
Exact Mass301.12
IUPAC Name[3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine
SMILESCCC(C)CSCCS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C14H23NO2S2/c1-3-12(2)11-18-7-8-19(16,17)14-6-4-5-13(9-14)10-15/h4-6,9,12H,3,7-8,10-11,15H2,1-2H3
InChIKeyHFDJCXLGCXDVPJ-UHFFFAOYSA-N
XLogP2.70
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.70
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

3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid
CID 107760827
(3-propylsulfonylphenyl)methanamine
CID 83926717
[3-(2-fluoroethylsulfonyl)phenyl]methanamine
CID 84682681
[3-(3-fluoropropylsulfonyl)phenyl]methanamine
CID 84694590
[3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine
CID 107767054
2-(2-methylpropylsulfanyl)ethylsulfonylbenzene
CID 13394546
[3-(2,2-difluoropropylsulfonyl)phenyl]methanamine
CID 84706979
3-(aminomethyl)-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 43265789
[3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine
CID 106923783
[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine
CID 107752221
2-(3-ethylphenyl)sulfonylethanol
CID 71143156
[3-(4-methylphenyl)sulfonylphenyl]methanamine
CID 117036589

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine?
The IUPAC name of [3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine (CID 107752285) is [3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine.
What is the SMILES notation for [3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine?
The canonical SMILES for [3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine is CCC(C)CSCCS(=O)(=O)c1cccc(CN)c1.
What is the InChIKey of [3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine?
The InChIKey is HFDJCXLGCXDVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S2/c1-3-12(2)11-18-7-8-19(16,17)14-6-4-5-13(9-14)10-15/h4-6,9,12H,3,7-8,10-11,15H2,1-2H3.
What are the key properties of [3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine?
[3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine has a molecular weight of 301.48 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine is sourced from PubChem (CID 107752285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).