7-methoxy-5aH-indeno[1,2-b][1]benzothiole

C16H12OS — CID 18940774

IUPAC7-methoxy-5aH-indeno[1,2-b][1]benzothiole
SMILESCOC1=CC2SC3=c4ccccc4=CC3=C2C=C1
InChIInChI=1S/C16H12OS/c1-17-11-6-7-13-14-8-10-4-2-3-5-12(10)16(14)18-15(13)9-11/h2-9,15H,1H3
InChIKeyVAMTVBDBOHLVPM-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.10
Rot. Bonds1

About 7-methoxy-5aH-indeno[1,2-b][1]benzothiole

7-methoxy-5aH-indeno[1,2-b][1]benzothiole (PubChem CID 18940774) has the molecular formula C16H12OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 7-methoxy-5aH-indeno[1,2-b][1]benzothiole.

Molecular Properties

Compound Name7-methoxy-5aH-indeno[1,2-b][1]benzothiole
PubChem CID18940774
Molecular FormulaC16H12OS
Molecular Weight252.34 g/mol
Exact Mass252.06
IUPAC Name7-methoxy-5aH-indeno[1,2-b][1]benzothiole
SMILESCOC1=CC2SC3=c4ccccc4=CC3=C2C=C1
InChIInChI=1S/C16H12OS/c1-17-11-6-7-13-14-8-10-4-2-3-5-12(10)16(14)18-15(13)9-11/h2-9,15H,1H3
InChIKeyVAMTVBDBOHLVPM-UHFFFAOYSA-N
XLogP2.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5aH-indeno[1,2-b][1]benzothiole?
The IUPAC name of 7-methoxy-5aH-indeno[1,2-b][1]benzothiole (CID 18940774) is 7-methoxy-5aH-indeno[1,2-b][1]benzothiole.
What is the SMILES notation for 7-methoxy-5aH-indeno[1,2-b][1]benzothiole?
The canonical SMILES for 7-methoxy-5aH-indeno[1,2-b][1]benzothiole is COC1=CC2SC3=c4ccccc4=CC3=C2C=C1.
What is the InChIKey of 7-methoxy-5aH-indeno[1,2-b][1]benzothiole?
The InChIKey is VAMTVBDBOHLVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12OS/c1-17-11-6-7-13-14-8-10-4-2-3-5-12(10)16(14)18-15(13)9-11/h2-9,15H,1H3.
What are the key properties of 7-methoxy-5aH-indeno[1,2-b][1]benzothiole?
7-methoxy-5aH-indeno[1,2-b][1]benzothiole has a molecular weight of 252.34 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5aH-indeno[1,2-b][1]benzothiole is sourced from PubChem (CID 18940774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).