1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol

C13H12O3S — CID 102829165

IUPAC1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol
SMILESCc1sccc1C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12O3S/c1-8-10(4-5-17-8)13(14)9-2-3-11-12(6-9)16-7-15-11/h2-6,13-14H,7H2,1H3
InChIKeyVBYCBCBKVMTOEI-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.87
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol

1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol (PubChem CID 102829165) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol
PubChem CID102829165
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol
SMILESCc1sccc1C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12O3S/c1-8-10(4-5-17-8)13(14)9-2-3-11-12(6-9)16-7-15-11/h2-6,13-14H,7H2,1H3
InChIKeyVBYCBCBKVMTOEI-UHFFFAOYSA-N
XLogP2.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-(5-fluoro-2-methylphenyl)methanol
CID 63895819
2,3-dihydro-1,4-benzodioxin-6-yl-(2,5-dimethylthiophen-3-yl)methanol
CID 61086868
1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol
CID 79595048
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methanol
CID 61082005
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiophen-3-yl)methanol
CID 79808329
1,3-benzodioxol-5-yl-(2,5-dimethoxyphenyl)methanol
CID 61099714
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396
(1-methyl-2,3-dihydroindol-5-yl)-(2-methylthiophen-3-yl)methanol
CID 102829226
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol?
The IUPAC name of 1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol (CID 102829165) is 1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol?
The canonical SMILES for 1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol is Cc1sccc1C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol?
The InChIKey is VBYCBCBKVMTOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-8-10(4-5-17-8)13(14)9-2-3-11-12(6-9)16-7-15-11/h2-6,13-14H,7H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol?
1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol has a molecular weight of 248.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol is sourced from PubChem (CID 102829165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).