2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile

C14H17NOS — CID 117371708

IUPAC2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile
SMILESCOc1ccc(C2CCSCC2)cc1CC#N
InChIInChI=1S/C14H17NOS/c1-16-14-3-2-12(10-13(14)4-7-15)11-5-8-17-9-6-11/h2-3,10-11H,4-6,8-9H2,1H3
InChIKeyYQYKPBKPTHWEPH-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.37
Rot. Bonds3

About 2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile

2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile (PubChem CID 117371708) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile
PubChem CID117371708
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile
SMILESCOc1ccc(C2CCSCC2)cc1CC#N
InChIInChI=1S/C14H17NOS/c1-16-14-3-2-12(10-13(14)4-7-15)11-5-8-17-9-6-11/h2-3,10-11H,4-6,8-9H2,1H3
InChIKeyYQYKPBKPTHWEPH-UHFFFAOYSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-(thian-4-yl)phenol
CID 84689296
2-[2-methoxy-5-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile
CID 66518962
2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone
CID 117417969
2-(2-bromo-5-cyclopropylphenyl)acetonitrile
CID 68804489
2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile
CID 117413381
1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117472322
4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid
CID 117494216
3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile
CID 94698512
1-[[2-methoxy-5-(oxan-4-yl)phenyl]methyl]cyclopropan-1-amine
CID 117408208
2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile
CID 84777922
2-[2-methoxy-5-(oxan-4-yl)phenyl]acetic acid
CID 117379181
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile (CID 117371708) is 2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile is COc1ccc(C2CCSCC2)cc1CC#N.
What is the InChIKey of 2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile?
The InChIKey is YQYKPBKPTHWEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-16-14-3-2-12(10-13(14)4-7-15)11-5-8-17-9-6-11/h2-3,10-11H,4-6,8-9H2,1H3.
What are the key properties of 2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile?
2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile has a molecular weight of 247.36 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile is sourced from PubChem (CID 117371708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).