(3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C15H17BrO3S — CID 134930456

IUPAC(3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](Sc3ccccc3)C=C(Br)[C@H]2O1
InChIInChI=1S/C15H17BrO3S/c1-15(2)18-13-10(16)8-11(12(17)14(13)19-15)20-9-6-4-3-5-7-9/h3-8,11-14,17H,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKeySMJLSTWVMVDQOZ-DGAVXFQQSA-N
MW357.27 g/mol
LogP3.32
Rot. Bonds2

About (3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 134930456) has the molecular formula C15H17BrO3S and a molecular weight of 357.27 g/mol. Its IUPAC name is (3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID134930456
Molecular FormulaC15H17BrO3S
Molecular Weight357.27 g/mol
Exact Mass356.01
IUPAC Name(3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](Sc3ccccc3)C=C(Br)[C@H]2O1
InChIInChI=1S/C15H17BrO3S/c1-15(2)18-13-10(16)8-11(12(17)14(13)19-15)20-9-6-4-3-5-7-9/h3-8,11-14,17H,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKeySMJLSTWVMVDQOZ-DGAVXFQQSA-N
XLogP3.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 134930456) is (3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@H]2[C@H](O)[C@@H](Sc3ccccc3)C=C(Br)[C@H]2O1.
What is the InChIKey of (3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is SMJLSTWVMVDQOZ-DGAVXFQQSA-N. The full InChI is InChI=1S/C15H17BrO3S/c1-15(2)18-13-10(16)8-11(12(17)14(13)19-15)20-9-6-4-3-5-7-9/h3-8,11-14,17H,1-2H3/t11-,12+,13+,14-/m0/s1.
What are the key properties of (3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 357.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 134930456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).