1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene

C14H13NOS — CID 174476186

IUPAC1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene
SMILESCOc1ccc(-c2cccc(CN=S)c2)cc1
InChIInChI=1S/C14H13NOS/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15-17/h2-9H,10H2,1H3
InChIKeyKXPRMOLIAIKMEN-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.59
Rot. Bonds4

About 1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene

1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene (PubChem CID 174476186) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene
PubChem CID174476186
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene
SMILESCOc1ccc(-c2cccc(CN=S)c2)cc1
InChIInChI=1S/C14H13NOS/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15-17/h2-9H,10H2,1H3
InChIKeyKXPRMOLIAIKMEN-UHFFFAOYSA-N
XLogP3.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene?
The IUPAC name of 1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene (CID 174476186) is 1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene.
What is the SMILES notation for 1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene?
The canonical SMILES for 1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene is COc1ccc(-c2cccc(CN=S)c2)cc1.
What is the InChIKey of 1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene?
The InChIKey is KXPRMOLIAIKMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15-17/h2-9H,10H2,1H3.
What are the key properties of 1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene?
1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene has a molecular weight of 243.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene is sourced from PubChem (CID 174476186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).