3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol

C14H12O3S — CID 146183968

IUPAC3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol
SMILESSc1cccc(OCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H12O3S/c18-12-3-1-2-11(7-12)15-8-10-4-5-13-14(6-10)17-9-16-13/h1-7,18H,8-9H2
InChIKeyODOLFBZMSHMFJR-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.28
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol

3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol (PubChem CID 146183968) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol
PubChem CID146183968
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol
SMILESSc1cccc(OCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H12O3S/c18-12-3-1-2-11(7-12)15-8-10-4-5-13-14(6-10)17-9-16-13/h1-7,18H,8-9H2
InChIKeyODOLFBZMSHMFJR-UHFFFAOYSA-N
XLogP3.28
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole
CID 155776373
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
N'-[3-[(4-fluorophenyl)methoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 34257431
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole
CID 155795521
1-[4-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]-N-methylmethanamine
CID 62292141
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 43285127
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol (CID 146183968) is 3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol is Sc1cccc(OCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol?
The InChIKey is ODOLFBZMSHMFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c18-12-3-1-2-11(7-12)15-8-10-4-5-13-14(6-10)17-9-16-13/h1-7,18H,8-9H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol?
3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol has a molecular weight of 260.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol is sourced from PubChem (CID 146183968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).