2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol

C10H13Cl3N2OS — CID 106162580

IUPAC2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol
SMILESCSC(CO)C(C)Nc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H13Cl3N2OS/c1-5(8(4-16)17-2)14-10-7(12)3-6(11)9(13)15-10/h3,5,8,16H,4H2,1-2H3,(H,14,15)
InChIKeyKUPHEOYFFKDBLB-UHFFFAOYSA-N
MW315.65 g/mol
LogP3.57
Rot. Bonds5

About 2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol

2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol (PubChem CID 106162580) has the molecular formula C10H13Cl3N2OS and a molecular weight of 315.65 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol
PubChem CID106162580
Molecular FormulaC10H13Cl3N2OS
Molecular Weight315.65 g/mol
Exact Mass313.98
IUPAC Name2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol
SMILESCSC(CO)C(C)Nc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H13Cl3N2OS/c1-5(8(4-16)17-2)14-10-7(12)3-6(11)9(13)15-10/h3,5,8,16H,4H2,1-2H3,(H,14,15)
InChIKeyKUPHEOYFFKDBLB-UHFFFAOYSA-N
XLogP3.57
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.65
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106162577
3,5,6-trichloro-N-(3-methylpentan-2-yl)pyridin-2-amine
CID 102750625
3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163570
3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine
CID 102751944
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carbonitrile
CID 103819962
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106159136
2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 114152086
3-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 103819994
1-[(3,5,6-trichloro-2-pyridinyl)amino]propan-2-ol
CID 102750353
3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol
CID 114151064
3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785111
3,5,6-trichloro-N-(2,3,3-trimethylbutyl)pyridin-2-amine
CID 102751738

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol (CID 106162580) is 2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol is CSC(CO)C(C)Nc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol?
The InChIKey is KUPHEOYFFKDBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl3N2OS/c1-5(8(4-16)17-2)14-10-7(12)3-6(11)9(13)15-10/h3,5,8,16H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol?
2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol has a molecular weight of 315.65 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol is sourced from PubChem (CID 106162580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).