(4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol

C13H15BrO2S — CID 114080295

IUPAC(4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol
SMILESCC1SCCC12C[C@H](O)c1cc(Br)ccc1O2
InChIInChI=1S/C13H15BrO2S/c1-8-13(4-5-17-8)7-11(15)10-6-9(14)2-3-12(10)16-13/h2-3,6,8,11,15H,4-5,7H2,1H3/t8?,11-,13?/m0/s1
InChIKeyARWXGWCSOFPILO-SAVVLTDYSA-N
MW315.23 g/mol
LogP3.53
Rot. Bonds

About (4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol

(4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol (PubChem CID 114080295) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is (4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol.

Molecular Properties

Compound Name(4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol
PubChem CID114080295
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name(4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol
SMILESCC1SCCC12C[C@H](O)c1cc(Br)ccc1O2
InChIInChI=1S/C13H15BrO2S/c1-8-13(4-5-17-8)7-11(15)10-6-9(14)2-3-12(10)16-13/h2-3,6,8,11,15H,4-5,7H2,1H3/t8?,11-,13?/m0/s1
InChIKeyARWXGWCSOFPILO-SAVVLTDYSA-N
XLogP3.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol?
The IUPAC name of (4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol (CID 114080295) is (4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol.
What is the SMILES notation for (4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol?
The canonical SMILES for (4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol is CC1SCCC12C[C@H](O)c1cc(Br)ccc1O2.
What is the InChIKey of (4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol?
The InChIKey is ARWXGWCSOFPILO-SAVVLTDYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c1-8-13(4-5-17-8)7-11(15)10-6-9(14)2-3-12(10)16-13/h2-3,6,8,11,15H,4-5,7H2,1H3/t8?,11-,13?/m0/s1.
What are the key properties of (4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol?
(4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol has a molecular weight of 315.23 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-thiolane]-4-ol is sourced from PubChem (CID 114080295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).