1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol

C11H16ClNOS — CID 116504536

IUPAC1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol
SMILESCCSCCC(O)Cc1ccncc1Cl
InChIInChI=1S/C11H16ClNOS/c1-2-15-6-4-10(14)7-9-3-5-13-8-11(9)12/h3,5,8,10,14H,2,4,6-7H2,1H3
InChIKeyAXPFLNBLDGOFOL-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.78
Rot. Bonds6

About 1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol

1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol (PubChem CID 116504536) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol
PubChem CID116504536
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol
SMILESCCSCCC(O)Cc1ccncc1Cl
InChIInChI=1S/C11H16ClNOS/c1-2-15-6-4-10(14)7-9-3-5-13-8-11(9)12/h3,5,8,10,14H,2,4,6-7H2,1H3
InChIKeyAXPFLNBLDGOFOL-UHFFFAOYSA-N
XLogP2.78
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-pyridinyl)-4-(dimethylamino)butan-2-ol
CID 115345875
1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol
CID 114852759
1-(3-chloro-4-pyridinyl)-3-methylbutane-2,3-diol
CID 103449011
4-(2-bromohexyl)-3-chloropyridine
CID 112656103
1-(3-chloro-4-pyridinyl)-3-ethoxypentan-2-ol
CID 116711097
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
2-(3-chloro-4-pyridinyl)-1-(2-methylsulfanylphenyl)ethanol
CID 112655772
2-(3-chloro-4-pyridinyl)-1-(1,3-diethylpyrazol-5-yl)ethanol
CID 105105538
1-(3-chloro-4-pyridinyl)-3-(oxolan-3-yl)propan-2-ol
CID 103986580
5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one
CID 103344218
3-(3-chloro-4-pyridinyl)-2-methyl-1-phenylpropan-1-ol
CID 113460152
2-(3-chloro-4-pyridinyl)-1-[1-(diethylamino)cyclopentyl]ethanol
CID 79069940

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol (CID 116504536) is 1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol is CCSCCC(O)Cc1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol?
The InChIKey is AXPFLNBLDGOFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-2-15-6-4-10(14)7-9-3-5-13-8-11(9)12/h3,5,8,10,14H,2,4,6-7H2,1H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol?
1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol has a molecular weight of 245.77 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol is sourced from PubChem (CID 116504536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).