[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol

C10H14O2S — CID 89228535

IUPAC[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol
SMILESCC1(C)O[C@H]2C=CC=C(CS)[C@H]2O1
InChIInChI=1S/C10H14O2S/c1-10(2)11-8-5-3-4-7(6-13)9(8)12-10/h3-5,8-9,13H,6H2,1-2H3/t8-,9+/m0/s1
InChIKeyCPJJUFRSYFWGKA-DTWKUNHWSA-N
MW198.29 g/mol
LogP1.93
Rot. Bonds1

About [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol

[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol (PubChem CID 89228535) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol.

Molecular Properties

Compound Name[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol
PubChem CID89228535
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol
SMILESCC1(C)O[C@H]2C=CC=C(CS)[C@H]2O1
InChIInChI=1S/C10H14O2S/c1-10(2)11-8-5-3-4-7(6-13)9(8)12-10/h3-5,8-9,13H,6H2,1-2H3/t8-,9+/m0/s1
InChIKeyCPJJUFRSYFWGKA-DTWKUNHWSA-N
XLogP1.93
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol?
The IUPAC name of [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol (CID 89228535) is [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol.
What is the SMILES notation for [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol?
The canonical SMILES for [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol is CC1(C)O[C@H]2C=CC=C(CS)[C@H]2O1.
What is the InChIKey of [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol?
The InChIKey is CPJJUFRSYFWGKA-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H14O2S/c1-10(2)11-8-5-3-4-7(6-13)9(8)12-10/h3-5,8-9,13H,6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol?
[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol has a molecular weight of 198.29 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol is sourced from PubChem (CID 89228535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).