3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol

C12H19NOS — CID 64900528

IUPAC3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol
SMILESCc1ccc(SCC(N)CCO)c(C)c1
InChIInChI=1S/C12H19NOS/c1-9-3-4-12(10(2)7-9)15-8-11(13)5-6-14/h3-4,7,11,14H,5-6,8,13H2,1-2H3
InChIKeyZDVQFPNWBFNBGC-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.11
Rot. Bonds5

About 3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol

3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol (PubChem CID 64900528) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol
PubChem CID64900528
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol
SMILESCc1ccc(SCC(N)CCO)c(C)c1
InChIInChI=1S/C12H19NOS/c1-9-3-4-12(10(2)7-9)15-8-11(13)5-6-14/h3-4,7,11,14H,5-6,8,13H2,1-2H3
InChIKeyZDVQFPNWBFNBGC-UHFFFAOYSA-N
XLogP2.11
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dimethylphenyl)sulfanyl-3-(propylamino)butan-1-ol
CID 64928528
3-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)propan-1-ol
CID 64807421
6-(2,4-dimethylphenyl)sulfanylhexan-2-amine
CID 64620510
2-amino-2-(2,4-dimethylphenyl)sulfanylethanol
CID 117034623
2-(2,4-dimethylphenyl)sulfanyl-1-(4-ethylphenyl)ethanamine
CID 64619551
acetylene;(2,4-dimethylphenyl)sulfanylmethanamine
CID 142030262
1-(1-benzofuran-2-yl)-2-(2,4-dimethylphenyl)sulfanylethanamine
CID 64620131
1-(tert-butylamino)-3-(2,4-dimethylphenyl)sulfanylpropan-2-ol
CID 113317839
1-(2-chloroprop-2-enylsulfanyl)-2,4-dimethylbenzene
CID 130670153
1-hydroxysulfanyl-2,4-dimethylbenzene
CID 117033827
1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene
CID 65015860
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol?
The IUPAC name of 3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol (CID 64900528) is 3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol?
The canonical SMILES for 3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol is Cc1ccc(SCC(N)CCO)c(C)c1.
What is the InChIKey of 3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol?
The InChIKey is ZDVQFPNWBFNBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9-3-4-12(10(2)7-9)15-8-11(13)5-6-14/h3-4,7,11,14H,5-6,8,13H2,1-2H3.
What are the key properties of 3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol?
3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol is sourced from PubChem (CID 64900528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).