2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol

C12H14O2S — CID 116986422

IUPAC2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol
SMILESSc1c2c(cc3c1OCCC3)OCCC2
InChIInChI=1S/C12H14O2S/c15-12-9-4-2-5-13-10(9)7-8-3-1-6-14-11(8)12/h7,15H,1-6H2
InChIKeyYFHJDIRORRJMSU-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.63
Rot. Bonds

About 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol

2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol (PubChem CID 116986422) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol.

Molecular Properties

Compound Name2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol
PubChem CID116986422
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol
SMILESSc1c2c(cc3c1OCCC3)OCCC2
InChIInChI=1S/C12H14O2S/c15-12-9-4-2-5-13-10(9)7-8-3-1-6-14-11(8)12/h7,15H,1-6H2
InChIKeyYFHJDIRORRJMSU-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)ethanamine
CID 115010138
1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)cyclohexan-1-amine
CID 117464038
1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-N-methylethanamine
CID 115010139
methyl 2-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)acetate
CID 116986424
3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid
CID 117442454
ethyl 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-carboxylate
CID 116986435
1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-(methylamino)ethanol
CID 117413072
3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine
CID 609172
[3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117463577
5,7-difluoro-3,4-dihydro-2H-chromene
CID 83397396
2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxine
CID 794240
5-bromo-2,3,4,6,7,8,9,10-octahydropyrano[2,3-h][3]benzazepine
CID 159503853

Frequently Asked Questions

What is the IUPAC name of 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol?
The IUPAC name of 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol (CID 116986422) is 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol.
What is the SMILES notation for 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol?
The canonical SMILES for 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol is Sc1c2c(cc3c1OCCC3)OCCC2.
What is the InChIKey of 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol?
The InChIKey is YFHJDIRORRJMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c15-12-9-4-2-5-13-10(9)7-8-3-1-6-14-11(8)12/h7,15H,1-6H2.
What are the key properties of 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol?
2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol has a molecular weight of 222.31 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol is sourced from PubChem (CID 116986422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).