(4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol

C15H19BrO2S — CID 104949578

IUPAC(4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol
SMILESCC1(C)CSCC2(C[C@H](O)c3ccc(Br)cc3O2)C1
InChIInChI=1S/C15H19BrO2S/c1-14(2)7-15(9-19-8-14)6-12(17)11-4-3-10(16)5-13(11)18-15/h3-5,12,17H,6-9H2,1-2H3/t12-,15?/m0/s1
InChIKeyBLDJMFYJSIGPBQ-SFVWDYPZSA-N
MW343.29 g/mol
LogP4.17
Rot. Bonds

About (4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol

(4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol (PubChem CID 104949578) has the molecular formula C15H19BrO2S and a molecular weight of 343.29 g/mol. Its IUPAC name is (4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol.

Molecular Properties

Compound Name(4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol
PubChem CID104949578
Molecular FormulaC15H19BrO2S
Molecular Weight343.29 g/mol
Exact Mass342.03
IUPAC Name(4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol
SMILESCC1(C)CSCC2(C[C@H](O)c3ccc(Br)cc3O2)C1
InChIInChI=1S/C15H19BrO2S/c1-14(2)7-15(9-19-8-14)6-12(17)11-4-3-10(16)5-13(11)18-15/h3-5,12,17H,6-9H2,1-2H3/t12-,15?/m0/s1
InChIKeyBLDJMFYJSIGPBQ-SFVWDYPZSA-N
XLogP4.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol?
The IUPAC name of (4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol (CID 104949578) is (4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol.
What is the SMILES notation for (4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol?
The canonical SMILES for (4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol is CC1(C)CSCC2(C[C@H](O)c3ccc(Br)cc3O2)C1.
What is the InChIKey of (4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol?
The InChIKey is BLDJMFYJSIGPBQ-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H19BrO2S/c1-14(2)7-15(9-19-8-14)6-12(17)11-4-3-10(16)5-13(11)18-15/h3-5,12,17H,6-9H2,1-2H3/t12-,15?/m0/s1.
What are the key properties of (4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol?
(4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol has a molecular weight of 343.29 g/mol, XLogP of 4.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol is sourced from PubChem (CID 104949578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).