1,3-benzothiaphosphole

C7H5PS — CID 12602377

IUPAC1,3-benzothiaphosphole
SMILESc1ccc2scpc2c1
InChIInChI=1S/C7H5PS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKeyAHRGOVBPKRDXLT-UHFFFAOYSA-N
MW152.16 g/mol
LogP3.48
Rot. Bonds

About 1,3-benzothiaphosphole

1,3-benzothiaphosphole (PubChem CID 12602377) has the molecular formula C7H5PS and a molecular weight of 152.16 g/mol. Its IUPAC name is 1,3-benzothiaphosphole.

Molecular Properties

Compound Name1,3-benzothiaphosphole
PubChem CID12602377
Molecular FormulaC7H5PS
Molecular Weight152.16 g/mol
Exact Mass151.98
IUPAC Name1,3-benzothiaphosphole
SMILESc1ccc2scpc2c1
InChIInChI=1S/C7H5PS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKeyAHRGOVBPKRDXLT-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.16
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiaphosphole?
The IUPAC name of 1,3-benzothiaphosphole (CID 12602377) is 1,3-benzothiaphosphole.
What is the SMILES notation for 1,3-benzothiaphosphole?
The canonical SMILES for 1,3-benzothiaphosphole is c1ccc2scpc2c1.
What is the InChIKey of 1,3-benzothiaphosphole?
The InChIKey is AHRGOVBPKRDXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5PS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H.
What are the key properties of 1,3-benzothiaphosphole?
1,3-benzothiaphosphole has a molecular weight of 152.16 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiaphosphole is sourced from PubChem (CID 12602377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).