3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol

C10H13Cl2NOS — CID 116519689

IUPAC3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cnc(Cl)cc1Cl
InChIInChI=1S/C10H13Cl2NOS/c1-7(2-3-14)15-6-8-5-13-10(12)4-9(8)11/h4-5,7,14H,2-3,6H2,1H3
InChIKeyIHRXJZQAONSJIS-UHFFFAOYSA-N
MW266.19 g/mol
LogP3.39
Rot. Bonds5

About 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol

3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol (PubChem CID 116519689) has the molecular formula C10H13Cl2NOS and a molecular weight of 266.19 g/mol. Its IUPAC name is 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol
PubChem CID116519689
Molecular FormulaC10H13Cl2NOS
Molecular Weight266.19 g/mol
Exact Mass265.01
IUPAC Name3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cnc(Cl)cc1Cl
InChIInChI=1S/C10H13Cl2NOS/c1-7(2-3-14)15-6-8-5-13-10(12)4-9(8)11/h4-5,7,14H,2-3,6H2,1H3
InChIKeyIHRXJZQAONSJIS-UHFFFAOYSA-N
XLogP3.39
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 116518718
3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol
CID 66138366
3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol
CID 107091780
2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
CID 116519604
dideuterio-(4,6-dichloro-3-pyridinyl)methanol
CID 171364953
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360
3-[(5-methylpyrazin-2-yl)methylsulfanyl]butan-1-ol
CID 75422764
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol
CID 66105033
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butan-1-ol
CID 65416210
2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 116519544
3-[(2-ethoxyphenyl)methylsulfanyl]butan-1-ol
CID 66138593
2-[(2-chloro-4-methylphenyl)methylsulfanyl]propan-1-ol
CID 106865510

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol (CID 116519689) is 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol is CC(CCO)SCc1cnc(Cl)cc1Cl.
What is the InChIKey of 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol?
The InChIKey is IHRXJZQAONSJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NOS/c1-7(2-3-14)15-6-8-5-13-10(12)4-9(8)11/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol?
3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol has a molecular weight of 266.19 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 116519689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).