6-propan-2-yl-1H-isothiochromen-4-one

C12H14OS — CID 82888792

IUPAC6-propan-2-yl-1H-isothiochromen-4-one
SMILESCC(C)c1ccc2c(c1)C(=O)CSC2
InChIInChI=1S/C12H14OS/c1-8(2)9-3-4-10-6-14-7-12(13)11(10)5-9/h3-5,8H,6-7H2,1-2H3
InChIKeyIVHHOVKRYOSOBH-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.24
Rot. Bonds1

About 6-propan-2-yl-1H-isothiochromen-4-one

6-propan-2-yl-1H-isothiochromen-4-one (PubChem CID 82888792) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 6-propan-2-yl-1H-isothiochromen-4-one.

Molecular Properties

Compound Name6-propan-2-yl-1H-isothiochromen-4-one
PubChem CID82888792
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name6-propan-2-yl-1H-isothiochromen-4-one
SMILESCC(C)c1ccc2c(c1)C(=O)CSC2
InChIInChI=1S/C12H14OS/c1-8(2)9-3-4-10-6-14-7-12(13)11(10)5-9/h3-5,8H,6-7H2,1-2H3
InChIKeyIVHHOVKRYOSOBH-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1H-isothiochromen-4-one?
The IUPAC name of 6-propan-2-yl-1H-isothiochromen-4-one (CID 82888792) is 6-propan-2-yl-1H-isothiochromen-4-one.
What is the SMILES notation for 6-propan-2-yl-1H-isothiochromen-4-one?
The canonical SMILES for 6-propan-2-yl-1H-isothiochromen-4-one is CC(C)c1ccc2c(c1)C(=O)CSC2.
What is the InChIKey of 6-propan-2-yl-1H-isothiochromen-4-one?
The InChIKey is IVHHOVKRYOSOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-8(2)9-3-4-10-6-14-7-12(13)11(10)5-9/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 6-propan-2-yl-1H-isothiochromen-4-one?
6-propan-2-yl-1H-isothiochromen-4-one has a molecular weight of 206.31 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1H-isothiochromen-4-one is sourced from PubChem (CID 82888792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).