4,4-dimethyl-2,3-dihydrochromene-7-thiol

C11H14OS — CID 142633463

IUPAC4,4-dimethyl-2,3-dihydrochromene-7-thiol
SMILESCC1(C)CCOc2cc(S)ccc21
InChIInChI=1S/C11H14OS/c1-11(2)5-6-12-10-7-8(13)3-4-9(10)11/h3-4,7,13H,5-6H2,1-2H3
InChIKeyFWYIOHBIIXANTM-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.04
Rot. Bonds

About 4,4-dimethyl-2,3-dihydrochromene-7-thiol

4,4-dimethyl-2,3-dihydrochromene-7-thiol (PubChem CID 142633463) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 4,4-dimethyl-2,3-dihydrochromene-7-thiol.

Molecular Properties

Compound Name4,4-dimethyl-2,3-dihydrochromene-7-thiol
PubChem CID142633463
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name4,4-dimethyl-2,3-dihydrochromene-7-thiol
SMILESCC1(C)CCOc2cc(S)ccc21
InChIInChI=1S/C11H14OS/c1-11(2)5-6-12-10-7-8(13)3-4-9(10)11/h3-4,7,13H,5-6H2,1-2H3
InChIKeyFWYIOHBIIXANTM-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2,3-dihydrochromene-7-thiol?
The IUPAC name of 4,4-dimethyl-2,3-dihydrochromene-7-thiol (CID 142633463) is 4,4-dimethyl-2,3-dihydrochromene-7-thiol.
What is the SMILES notation for 4,4-dimethyl-2,3-dihydrochromene-7-thiol?
The canonical SMILES for 4,4-dimethyl-2,3-dihydrochromene-7-thiol is CC1(C)CCOc2cc(S)ccc21.
What is the InChIKey of 4,4-dimethyl-2,3-dihydrochromene-7-thiol?
The InChIKey is FWYIOHBIIXANTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-11(2)5-6-12-10-7-8(13)3-4-9(10)11/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of 4,4-dimethyl-2,3-dihydrochromene-7-thiol?
4,4-dimethyl-2,3-dihydrochromene-7-thiol has a molecular weight of 194.30 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2,3-dihydrochromene-7-thiol is sourced from PubChem (CID 142633463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).