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

C18H15IO2S — CID 70696554

IUPAC4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one
SMILESCc1ccc(-c2oc(=O)c3c4c(sc3c2I)CCCC4)cc1
InChIInChI=1S/C18H15IO2S/c1-10-6-8-11(9-7-10)16-15(19)17-14(18(20)21-16)12-4-2-3-5-13(12)22-17/h6-9H,2-5H2,1H3
InChIKeyPEJAINBHPAFUHT-UHFFFAOYSA-N
MW422.29 g/mol
LogP5.31
Rot. Bonds1

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

4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one (PubChem CID 70696554) has the molecular formula C18H15IO2S and a molecular weight of 422.29 g/mol. Its IUPAC name is 4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one.

Molecular Properties

Compound Name4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one
PubChem CID70696554
Molecular FormulaC18H15IO2S
Molecular Weight422.29 g/mol
Exact Mass421.98
IUPAC Name4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one
SMILESCc1ccc(-c2oc(=O)c3c4c(sc3c2I)CCCC4)cc1
InChIInChI=1S/C18H15IO2S/c1-10-6-8-11(9-7-10)16-15(19)17-14(18(20)21-16)12-4-2-3-5-13(12)22-17/h6-9H,2-5H2,1H3
InChIKeyPEJAINBHPAFUHT-UHFFFAOYSA-N
XLogP5.31
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one?
The IUPAC name of 4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one (CID 70696554) is 4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one.
What is the SMILES notation for 4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one?
The canonical SMILES for 4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one is Cc1ccc(-c2oc(=O)c3c4c(sc3c2I)CCCC4)cc1.
What is the InChIKey of 4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one?
The InChIKey is PEJAINBHPAFUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IO2S/c1-10-6-8-11(9-7-10)16-15(19)17-14(18(20)21-16)12-4-2-3-5-13(12)22-17/h6-9H,2-5H2,1H3.
What are the key properties of 4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one?
4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one has a molecular weight of 422.29 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one is sourced from PubChem (CID 70696554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).