(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid

C11H15O3PS — CID 170764489

IUPAC(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid
SMILESCC1(C)CCSc2ccc(P(=O)(O)O)cc21
InChIInChI=1S/C11H15O3PS/c1-11(2)5-6-16-10-4-3-8(7-9(10)11)15(12,13)14/h3-4,7H,5-6H2,1-2H3,(H2,12,13,14)
InChIKeyMUUZPPKGWQBBMT-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.26
Rot. Bonds1

About (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid

(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid (PubChem CID 170764489) has the molecular formula C11H15O3PS and a molecular weight of 258.28 g/mol. Its IUPAC name is (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid.

Molecular Properties

Compound Name(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid
PubChem CID170764489
Molecular FormulaC11H15O3PS
Molecular Weight258.28 g/mol
Exact Mass258.05
IUPAC Name(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid
SMILESCC1(C)CCSc2ccc(P(=O)(O)O)cc21
InChIInChI=1S/C11H15O3PS/c1-11(2)5-6-16-10-4-3-8(7-9(10)11)15(12,13)14/h3-4,7H,5-6H2,1-2H3,(H2,12,13,14)
InChIKeyMUUZPPKGWQBBMT-UHFFFAOYSA-N
XLogP2.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid?
The IUPAC name of (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid (CID 170764489) is (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid.
What is the SMILES notation for (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid?
The canonical SMILES for (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid is CC1(C)CCSc2ccc(P(=O)(O)O)cc21.
What is the InChIKey of (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid?
The InChIKey is MUUZPPKGWQBBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O3PS/c1-11(2)5-6-16-10-4-3-8(7-9(10)11)15(12,13)14/h3-4,7H,5-6H2,1-2H3,(H2,12,13,14).
What are the key properties of (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid?
(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid has a molecular weight of 258.28 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)phosphonic acid is sourced from PubChem (CID 170764489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).