3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol

C12H17Cl2NOS — CID 20572988

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol
SMILESCNCC(O)C(C)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2NOS/c1-8(12(16)6-15-2)17-7-9-3-4-10(13)5-11(9)14/h3-5,8,12,15-16H,6-7H2,1-2H3
InChIKeyFVAFUVKZBFOBRP-UHFFFAOYSA-N
MW294.25 g/mol
LogP3.20
Rot. Bonds6

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol

3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol (PubChem CID 20572988) has the molecular formula C12H17Cl2NOS and a molecular weight of 294.25 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol
PubChem CID20572988
Molecular FormulaC12H17Cl2NOS
Molecular Weight294.25 g/mol
Exact Mass293.04
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol
SMILESCNCC(O)C(C)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2NOS/c1-8(12(16)6-15-2)17-7-9-3-4-10(13)5-11(9)14/h3-5,8,12,15-16H,6-7H2,1-2H3
InChIKeyFVAFUVKZBFOBRP-UHFFFAOYSA-N
XLogP3.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol
CID 20573347
1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586741
2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-N-methylpropan-1-amine
CID 79442168
3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine
CID 54172269
3-(methylamino)-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171859145
1-[2-(2,4-dichlorophenyl)ethylamino]propan-2-ol
CID 60885182
1-(2,4-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839755
bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol
CID 20573171
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
2-[(2,4-dichlorophenyl)methyl]-N-methylpentan-1-amine
CID 62529520
2,4-dichloro-1-[(chloroamino)sulfanylmethyl]benzene
CID 142470358
bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol
CID 20572847

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol (CID 20572988) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol is CNCC(O)C(C)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol?
The InChIKey is FVAFUVKZBFOBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NOS/c1-8(12(16)6-15-2)17-7-9-3-4-10(13)5-11(9)14/h3-5,8,12,15-16H,6-7H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol?
3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol has a molecular weight of 294.25 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol is sourced from PubChem (CID 20572988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).