2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol

C12H16OS — CID 20765951

IUPAC2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol
SMILESCC(C)C1CCc2cc(S)ccc2O1
InChIInChI=1S/C12H16OS/c1-8(2)11-5-3-9-7-10(14)4-6-12(9)13-11/h4,6-8,11,14H,3,5H2,1-2H3
InChIKeyLGXMNAOJIKJTQW-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.32
Rot. Bonds1

About 2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol

2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol (PubChem CID 20765951) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol.

Molecular Properties

Compound Name2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol
PubChem CID20765951
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol
SMILESCC(C)C1CCc2cc(S)ccc2O1
InChIInChI=1S/C12H16OS/c1-8(2)11-5-3-9-7-10(14)4-6-12(9)13-11/h4,6-8,11,14H,3,5H2,1-2H3
InChIKeyLGXMNAOJIKJTQW-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.32
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 2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol?
The IUPAC name of 2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol (CID 20765951) is 2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol.
What is the SMILES notation for 2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol?
The canonical SMILES for 2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol is CC(C)C1CCc2cc(S)ccc2O1.
What is the InChIKey of 2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol?
The InChIKey is LGXMNAOJIKJTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-8(2)11-5-3-9-7-10(14)4-6-12(9)13-11/h4,6-8,11,14H,3,5H2,1-2H3.
What are the key properties of 2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol?
2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol has a molecular weight of 208.33 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3,4-dihydro-2H-chromene-6-thiol is sourced from PubChem (CID 20765951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).