4-ethenyl-7-methoxy-4aH-isothiochromene

C12H12OS — CID 70580462

IUPAC4-ethenyl-7-methoxy-4aH-isothiochromene
SMILESC=CC1=CSC=C2C=C(OC)C=CC12
InChIInChI=1S/C12H12OS/c1-3-9-7-14-8-10-6-11(13-2)4-5-12(9)10/h3-8,12H,1H2,2H3
InChIKeyQZJLNBKDUYVKSB-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.40
Rot. Bonds2

About 4-ethenyl-7-methoxy-4aH-isothiochromene

4-ethenyl-7-methoxy-4aH-isothiochromene (PubChem CID 70580462) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-ethenyl-7-methoxy-4aH-isothiochromene.

Molecular Properties

Compound Name4-ethenyl-7-methoxy-4aH-isothiochromene
PubChem CID70580462
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name4-ethenyl-7-methoxy-4aH-isothiochromene
SMILESC=CC1=CSC=C2C=C(OC)C=CC12
InChIInChI=1S/C12H12OS/c1-3-9-7-14-8-10-6-11(13-2)4-5-12(9)10/h3-8,12H,1H2,2H3
InChIKeyQZJLNBKDUYVKSB-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-7-methoxy-4aH-isothiochromene?
The IUPAC name of 4-ethenyl-7-methoxy-4aH-isothiochromene (CID 70580462) is 4-ethenyl-7-methoxy-4aH-isothiochromene.
What is the SMILES notation for 4-ethenyl-7-methoxy-4aH-isothiochromene?
The canonical SMILES for 4-ethenyl-7-methoxy-4aH-isothiochromene is C=CC1=CSC=C2C=C(OC)C=CC12.
What is the InChIKey of 4-ethenyl-7-methoxy-4aH-isothiochromene?
The InChIKey is QZJLNBKDUYVKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-3-9-7-14-8-10-6-11(13-2)4-5-12(9)10/h3-8,12H,1H2,2H3.
What are the key properties of 4-ethenyl-7-methoxy-4aH-isothiochromene?
4-ethenyl-7-methoxy-4aH-isothiochromene has a molecular weight of 204.29 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-7-methoxy-4aH-isothiochromene is sourced from PubChem (CID 70580462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).