3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol

C12H19NO3S2 — CID 64929920

IUPAC3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
SMILESCNC(CCO)CSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S2/c1-13-10(7-8-14)9-17-11-3-5-12(6-4-11)18(2,15)16/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyIPRZRSFZAWLKLW-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.15
Rot. Bonds7

About 3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol

3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol (PubChem CID 64929920) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
PubChem CID64929920
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
SMILESCNC(CCO)CSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S2/c1-13-10(7-8-14)9-17-11-3-5-12(6-4-11)18(2,15)16/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyIPRZRSFZAWLKLW-UHFFFAOYSA-N
XLogP1.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64808217
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine
CID 66143966
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
3-(methylamino)-4-(2-methylphenyl)sulfanylbutan-1-ol
CID 64927552
2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785
3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine
CID 64625979
2-(4-chlorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885157
2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
CID 63238056
ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 63238103
N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine
CID 64628354

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol?
The IUPAC name of 3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol (CID 64929920) is 3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol is CNC(CCO)CSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol?
The InChIKey is IPRZRSFZAWLKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-13-10(7-8-14)9-17-11-3-5-12(6-4-11)18(2,15)16/h3-6,10,13-14H,7-9H2,1-2H3.
What are the key properties of 3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol?
3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol has a molecular weight of 289.42 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol is sourced from PubChem (CID 64929920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).