(4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid

C12H14O3S — CID 57278099

IUPAC(4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid
SMILESCC1(C)CCOc2cc(SC(=O)O)ccc21
InChIInChI=1S/C12H14O3S/c1-12(2)5-6-15-10-7-8(16-11(13)14)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyCZFIOLDEKZCIQY-UHFFFAOYSA-N
MW238.31 g/mol
LogP3.52
Rot. Bonds1

About (4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid

(4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid (PubChem CID 57278099) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid.

Molecular Properties

Compound Name(4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid
PubChem CID57278099
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid
SMILESCC1(C)CCOc2cc(SC(=O)O)ccc21
InChIInChI=1S/C12H14O3S/c1-12(2)5-6-15-10-7-8(16-11(13)14)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyCZFIOLDEKZCIQY-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid?
The IUPAC name of (4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid (CID 57278099) is (4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid.
What is the SMILES notation for (4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid?
The canonical SMILES for (4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid is CC1(C)CCOc2cc(SC(=O)O)ccc21.
What is the InChIKey of (4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid?
The InChIKey is CZFIOLDEKZCIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-12(2)5-6-15-10-7-8(16-11(13)14)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of (4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid?
(4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid has a molecular weight of 238.31 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid is sourced from PubChem (CID 57278099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).