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

C12H19NO3S2 — CID 64808217

IUPAC2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
SMILESCNC(CO)CCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S2/c1-13-10(9-14)7-8-17-11-3-5-12(6-4-11)18(2,15)16/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyCZYPAMUWBCRCFG-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.15
Rot. Bonds7

About 2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol

2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol (PubChem CID 64808217) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
PubChem CID64808217
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
SMILESCNC(CO)CCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S2/c1-13-10(9-14)7-8-17-11-3-5-12(6-4-11)18(2,15)16/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyCZYPAMUWBCRCFG-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

3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64929920
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
CID 63238895
2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785
2-(methylamino)-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64806432
2-[1-(4-methylsulfonylphenyl)ethylamino]butan-1-ol
CID 43207170
(2R)-2-[1-(4-methylsulfonylphenyl)ethylamino]butan-1-ol
CID 103922580
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
4-(3-methoxyphenyl)sulfanyl-2-(methylamino)butan-1-ol
CID 64805744
4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 55174437
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol?
The IUPAC name of 2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol (CID 64808217) is 2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol.
What is the SMILES notation for 2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol?
The canonical SMILES for 2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol is CNC(CO)CCSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol?
The InChIKey is CZYPAMUWBCRCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-13-10(9-14)7-8-17-11-3-5-12(6-4-11)18(2,15)16/h3-6,10,13-14H,7-9H2,1-2H3.
What are the key properties of 2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol?
2-(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 2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol is sourced from PubChem (CID 64808217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).