2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile

C11H13ClN2OS — CID 130474382

IUPAC2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile
SMILESCOc1nc(C(C)C)c(SCC#N)cc1Cl
InChIInChI=1S/C11H13ClN2OS/c1-7(2)10-9(16-5-4-13)6-8(12)11(14-10)15-3/h6-7H,5H2,1-3H3
InChIKeyZIYCKEXZAYMDHO-UHFFFAOYSA-N
MW256.76 g/mol
LogP3.48
Rot. Bonds4

About 2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile

2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile (PubChem CID 130474382) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile
PubChem CID130474382
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile
SMILESCOc1nc(C(C)C)c(SCC#N)cc1Cl
InChIInChI=1S/C11H13ClN2OS/c1-7(2)10-9(16-5-4-13)6-8(12)11(14-10)15-3/h6-7H,5H2,1-3H3
InChIKeyZIYCKEXZAYMDHO-UHFFFAOYSA-N
XLogP3.48
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
CID 116853795
5-chloro-6-(difluoromethyl)-2-methoxypyridine-3-carbonitrile
CID 130071015
4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901068
ethane;2-(5-methoxy-6-methyl-3-propan-2-ylpyrazin-2-yl)oxyacetonitrile
CID 145374351
5-(bromomethyl)-3-chloro-2-(difluoromethyl)-6-methoxypyridine
CID 130073770
2-[6-(difluoromethyl)-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133099058
2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile
CID 91881699
2-[2-(difluoromethyl)-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133098420
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)sulfanylacetonitrile
CID 116853812
2-(5,6-dichloro-1-methylbenzimidazol-2-yl)sulfanylacetonitrile
CID 84617099
2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile
CID 116853829
2-[6-chloro-4-(difluoromethyl)-2-methoxy-3-pyridinyl]acetonitrile
CID 130073856

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile (CID 130474382) is 2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile is COc1nc(C(C)C)c(SCC#N)cc1Cl.
What is the InChIKey of 2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile?
The InChIKey is ZIYCKEXZAYMDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-7(2)10-9(16-5-4-13)6-8(12)11(14-10)15-3/h6-7H,5H2,1-3H3.
What are the key properties of 2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile?
2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile has a molecular weight of 256.76 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile is sourced from PubChem (CID 130474382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).