2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile

C16H15ClN2O2S — CID 110887805

IUPAC2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(O)CSc2ccc(Cl)cn2)cc1
InChIInChI=1S/C16H15ClN2O2S/c17-13-3-6-16(19-9-13)22-11-14(20)10-21-15-4-1-12(2-5-15)7-8-18/h1-6,9,14,20H,7,10-11H2
InChIKeyUGLSGTMHMHPKQS-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.33
Rot. Bonds7

About 2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile

2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile (PubChem CID 110887805) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
PubChem CID110887805
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(O)CSc2ccc(Cl)cn2)cc1
InChIInChI=1S/C16H15ClN2O2S/c17-13-3-6-16(19-9-13)22-11-14(20)10-21-15-4-1-12(2-5-15)7-8-18/h1-6,9,14,20H,7,10-11H2
InChIKeyUGLSGTMHMHPKQS-UHFFFAOYSA-N
XLogP3.33
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
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2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile (CID 110887805) is 2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile is N#CCc1ccc(OCC(O)CSc2ccc(Cl)cn2)cc1.
What is the InChIKey of 2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile?
The InChIKey is UGLSGTMHMHPKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c17-13-3-6-16(19-9-13)22-11-14(20)10-21-15-4-1-12(2-5-15)7-8-18/h1-6,9,14,20H,7,10-11H2.
What are the key properties of 2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile?
2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile has a molecular weight of 334.83 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile is sourced from PubChem (CID 110887805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).