3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol

C10H14ClNOS — CID 66138366

IUPAC3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1ccncc1Cl
InChIInChI=1S/C10H14ClNOS/c1-8(3-5-13)14-7-9-2-4-12-6-10(9)11/h2,4,6,8,13H,3,5,7H2,1H3
InChIKeyIMUURVGJYAPLNL-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.74
Rot. Bonds5

About 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol

3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol (PubChem CID 66138366) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol
PubChem CID66138366
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1ccncc1Cl
InChIInChI=1S/C10H14ClNOS/c1-8(3-5-13)14-7-9-2-4-12-6-10(9)11/h2,4,6,8,13H,3,5,7H2,1H3
InChIKeyIMUURVGJYAPLNL-UHFFFAOYSA-N
XLogP2.74
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate
CID 66114393
3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol
CID 116519689
3-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-methylpropan-1-ol
CID 66105549
3-chloro-4-(methylsulfanylmethyl)pyridine
CID 126992001
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol
CID 116504536
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol
CID 66105033
1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
CID 112655389
4-(2-bromohexyl)-3-chloropyridine
CID 112656103
3-[(2-ethoxyphenyl)methylsulfanyl]butan-1-ol
CID 66138593
(2S)-2-[(3-chloro-4-pyridinyl)methoxy]propanoic acid
CID 104876476

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol (CID 66138366) is 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol is CC(CCO)SCc1ccncc1Cl.
What is the InChIKey of 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol?
The InChIKey is IMUURVGJYAPLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-8(3-5-13)14-7-9-2-4-12-6-10(9)11/h2,4,6,8,13H,3,5,7H2,1H3.
What are the key properties of 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol?
3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol has a molecular weight of 231.75 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 66138366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).