4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one

C17H13IO2S — CID 70692449

IUPAC4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one
SMILESO=c1oc(-c2ccccc2)c(I)c2sc3c(c12)CCCC3
InChIInChI=1S/C17H13IO2S/c18-14-15(10-6-2-1-3-7-10)20-17(19)13-11-8-4-5-9-12(11)21-16(13)14/h1-3,6-7H,4-5,8-9H2
InChIKeyMMRIXBKCXRLRPZ-UHFFFAOYSA-N
MW408.26 g/mol
LogP5.00
Rot. Bonds1

About 4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one

4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one (PubChem CID 70692449) has the molecular formula C17H13IO2S and a molecular weight of 408.26 g/mol. Its IUPAC name is 4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one.

Molecular Properties

Compound Name4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one
PubChem CID70692449
Molecular FormulaC17H13IO2S
Molecular Weight408.26 g/mol
Exact Mass407.97
IUPAC Name4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one
SMILESO=c1oc(-c2ccccc2)c(I)c2sc3c(c12)CCCC3
InChIInChI=1S/C17H13IO2S/c18-14-15(10-6-2-1-3-7-10)20-17(19)13-11-8-4-5-9-12(11)21-16(13)14/h1-3,6-7H,4-5,8-9H2
InChIKeyMMRIXBKCXRLRPZ-UHFFFAOYSA-N
XLogP5.00
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one?
The IUPAC name of 4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one (CID 70692449) is 4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one.
What is the SMILES notation for 4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one?
The canonical SMILES for 4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one is O=c1oc(-c2ccccc2)c(I)c2sc3c(c12)CCCC3.
What is the InChIKey of 4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one?
The InChIKey is MMRIXBKCXRLRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IO2S/c18-14-15(10-6-2-1-3-7-10)20-17(19)13-11-8-4-5-9-12(11)21-16(13)14/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one?
4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one has a molecular weight of 408.26 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one is sourced from PubChem (CID 70692449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).