[1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol

C12H14O3S — CID 117035033

IUPAC[1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol
SMILESOCC1(Sc2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C12H14O3S/c13-7-12(4-1-5-12)16-9-2-3-10-11(6-9)15-8-14-10/h2-3,6,13H,1,4-5,7-8H2
InChIKeyCOSJVVRCLLSJEL-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.42
Rot. Bonds3

About [1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol

[1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol (PubChem CID 117035033) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol
PubChem CID117035033
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name[1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol
SMILESOCC1(Sc2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C12H14O3S/c13-7-12(4-1-5-12)16-9-2-3-10-11(6-9)15-8-14-10/h2-3,6,13H,1,4-5,7-8H2
InChIKeyCOSJVVRCLLSJEL-UHFFFAOYSA-N
XLogP2.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine
CID 117032861
2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol
CID 117034555
[1-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexyl]methanol
CID 81411910
3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid
CID 117033515
5-(trifluoromethylsulfanyl)-1,3-benzodioxole
CID 117035921
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile
CID 117034778
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520
[1-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropyl]methanol
CID 116842630
[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol
CID 115480497
[1-(aminomethyl)cyclobutyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135284
[4-amino-1-(1,3-benzodioxol-5-yl)piperidin-4-yl]methanol
CID 117012141

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol?
The IUPAC name of [1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol (CID 117035033) is [1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol is OCC1(Sc2ccc3c(c2)OCO3)CCC1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol?
The InChIKey is COSJVVRCLLSJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c13-7-12(4-1-5-12)16-9-2-3-10-11(6-9)15-8-14-10/h2-3,6,13H,1,4-5,7-8H2.
What are the key properties of [1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol?
[1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol has a molecular weight of 238.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol is sourced from PubChem (CID 117035033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).