3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol

C11H17NO2S2 — CID 116831435

IUPAC3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol
SMILESCNC(CCS)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H17NO2S2/c1-12-11(7-8-15)9-3-5-10(6-4-9)16(2,13)14/h3-6,11-12,15H,7-8H2,1-2H3
InChIKeySWRZGOAKQOOAMQ-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.67
Rot. Bonds5

About 3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol

3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol (PubChem CID 116831435) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol
PubChem CID116831435
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol
SMILESCNC(CCS)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H17NO2S2/c1-12-11(7-8-15)9-3-5-10(6-4-9)16(2,13)14/h3-6,11-12,15H,7-8H2,1-2H3
InChIKeySWRZGOAKQOOAMQ-UHFFFAOYSA-N
XLogP1.67
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(4-methylsulfonylphenyl)-1-phenylethanamine
CID 63199908
2-(furan-3-yl)-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
CID 105029850
2-(5-bromo-2-pyridinyl)-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
CID 105036188
2-methyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
CID 133265262
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121
2,2-dimethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 95706556
4-methoxy-N,2-dimethyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 105044402
[3-ethyl-1-(4-methylsulfonylphenyl)pentyl]hydrazine
CID 105330976
N-methyl-2-(methylamino)-2-(4-methylsulfonylphenyl)acetamide
CID 82482633
[1-(4-methylsulfonylphenyl)-2-phenylethyl]hydrazine
CID 105283057
3-ethyl-1-(4-methylsulfonylphenyl)-N-propylpentan-1-amine
CID 105028458

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol?
The IUPAC name of 3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol (CID 116831435) is 3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol.
What is the SMILES notation for 3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol?
The canonical SMILES for 3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol is CNC(CCS)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol?
The InChIKey is SWRZGOAKQOOAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-12-11(7-8-15)9-3-5-10(6-4-9)16(2,13)14/h3-6,11-12,15H,7-8H2,1-2H3.
What are the key properties of 3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol?
3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol has a molecular weight of 259.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol is sourced from PubChem (CID 116831435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).