9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide

C17H20OS — CID 15959535

IUPAC9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide
SMILESO=S1C=C2C=C3CCCCC3C(C3=CCCC3)C2=C1
InChIInChI=1S/C17H20OS/c18-19-10-14-9-13-7-3-4-8-15(13)17(16(14)11-19)12-5-1-2-6-12/h5,9-11,15,17H,1-4,6-8H2
InChIKeyLSGGOTRKDIEPOY-UHFFFAOYSA-N
MW272.41 g/mol
LogP4.37
Rot. Bonds1

About 9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide

9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide (PubChem CID 15959535) has the molecular formula C17H20OS and a molecular weight of 272.41 g/mol. Its IUPAC name is 9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide.

Molecular Properties

Compound Name9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide
PubChem CID15959535
Molecular FormulaC17H20OS
Molecular Weight272.41 g/mol
Exact Mass272.12
IUPAC Name9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide
SMILESO=S1C=C2C=C3CCCCC3C(C3=CCCC3)C2=C1
InChIInChI=1S/C17H20OS/c18-19-10-14-9-13-7-3-4-8-15(13)17(16(14)11-19)12-5-1-2-6-12/h5,9-11,15,17H,1-4,6-8H2
InChIKeyLSGGOTRKDIEPOY-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide?
The IUPAC name of 9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide (CID 15959535) is 9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide.
What is the SMILES notation for 9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide?
The canonical SMILES for 9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide is O=S1C=C2C=C3CCCCC3C(C3=CCCC3)C2=C1.
What is the InChIKey of 9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide?
The InChIKey is LSGGOTRKDIEPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20OS/c18-19-10-14-9-13-7-3-4-8-15(13)17(16(14)11-19)12-5-1-2-6-12/h5,9-11,15,17H,1-4,6-8H2.
What are the key properties of 9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide?
9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide has a molecular weight of 272.41 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide is sourced from PubChem (CID 15959535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).