6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol

C11H15BrOS — CID 141011073

IUPAC6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
SMILESCC1(C)CSC2=CC=C(Br)CC2C1O
InChIInChI=1S/C11H15BrOS/c1-11(2)6-14-9-4-3-7(12)5-8(9)10(11)13/h3-4,8,10,13H,5-6H2,1-2H3
InChIKeyXVPQTGAVNNVYSB-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.30
Rot. Bonds

About 6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol

6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol (PubChem CID 141011073) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol.

Molecular Properties

Compound Name6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
PubChem CID141011073
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
SMILESCC1(C)CSC2=CC=C(Br)CC2C1O
InChIInChI=1S/C11H15BrOS/c1-11(2)6-14-9-4-3-7(12)5-8(9)10(11)13/h3-4,8,10,13H,5-6H2,1-2H3
InChIKeyXVPQTGAVNNVYSB-UHFFFAOYSA-N
XLogP3.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
CID 141210750
3,4,4a,5-tetrahydro-2H-thiochromen-4-ol
CID 174812714

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol?
The IUPAC name of 6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol (CID 141011073) is 6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol.
What is the SMILES notation for 6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol?
The canonical SMILES for 6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol is CC1(C)CSC2=CC=C(Br)CC2C1O.
What is the InChIKey of 6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol?
The InChIKey is XVPQTGAVNNVYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c1-11(2)6-14-9-4-3-7(12)5-8(9)10(11)13/h3-4,8,10,13H,5-6H2,1-2H3.
What are the key properties of 6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol?
6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol has a molecular weight of 275.21 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol is sourced from PubChem (CID 141011073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).