2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile

C14H17NO2S — CID 117413381

IUPAC2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile
SMILESCOc1c(CC#N)cccc1OC1CCSCC1
InChIInChI=1S/C14H17NO2S/c1-16-14-11(5-8-15)3-2-4-13(14)17-12-6-9-18-10-7-12/h2-4,12H,5-7,9-10H2,1H3
InChIKeyRLHUXNKTUHFECK-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.04
Rot. Bonds4

About 2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile

2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile (PubChem CID 117413381) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile
PubChem CID117413381
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile
SMILESCOc1c(CC#N)cccc1OC1CCSCC1
InChIInChI=1S/C14H17NO2S/c1-16-14-11(5-8-15)3-2-4-13(14)17-12-6-9-18-10-7-12/h2-4,12H,5-7,9-10H2,1H3
InChIKeyRLHUXNKTUHFECK-UHFFFAOYSA-N
XLogP3.04
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile
CID 117370390
2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
CID 117453873
2-[[2-methoxy-3-(thiolan-3-yloxy)phenyl]methyl]piperidine
CID 117492500
2-[2-methoxy-3-(2-methylphenoxy)phenyl]acetonitrile
CID 20513415
4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117477685
3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine
CID 117451966
N-methoxy-1-[2-(thian-4-yloxy)phenyl]methanamine
CID 115005293
1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117493421
N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
CID 115584763
O-[[2-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426921
2-(3-fluoro-2-methoxyphenyl)acetonitrile
CID 46737695
2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile
CID 117371708

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile (CID 117413381) is 2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile is COc1c(CC#N)cccc1OC1CCSCC1.
What is the InChIKey of 2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile?
The InChIKey is RLHUXNKTUHFECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-16-14-11(5-8-15)3-2-4-13(14)17-12-6-9-18-10-7-12/h2-4,12H,5-7,9-10H2,1H3.
What are the key properties of 2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile?
2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile has a molecular weight of 263.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile is sourced from PubChem (CID 117413381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).