(3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol

C12H15BrOS — CID 125427015

IUPAC(3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol
SMILESC[C@@H]1CC[C@@](O)(c2ccccc2Br)CS1
InChIInChI=1S/C12H15BrOS/c1-9-6-7-12(14,8-15-9)10-4-2-3-5-11(10)13/h2-5,9,14H,6-8H2,1H3/t9-,12+/m1/s1
InChIKeySCYGLWVKKBFGFW-SKDRFNHKSA-N
MW287.22 g/mol
LogP3.55
Rot. Bonds1

About (3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol

(3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol (PubChem CID 125427015) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is (3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol.

Molecular Properties

Compound Name(3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol
PubChem CID125427015
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name(3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol
SMILESC[C@@H]1CC[C@@](O)(c2ccccc2Br)CS1
InChIInChI=1S/C12H15BrOS/c1-9-6-7-12(14,8-15-9)10-4-2-3-5-11(10)13/h2-5,9,14H,6-8H2,1H3/t9-,12+/m1/s1
InChIKeySCYGLWVKKBFGFW-SKDRFNHKSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol?
The IUPAC name of (3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol (CID 125427015) is (3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol.
What is the SMILES notation for (3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol?
The canonical SMILES for (3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol is C[C@@H]1CC[C@@](O)(c2ccccc2Br)CS1.
What is the InChIKey of (3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol?
The InChIKey is SCYGLWVKKBFGFW-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-9-6-7-12(14,8-15-9)10-4-2-3-5-11(10)13/h2-5,9,14H,6-8H2,1H3/t9-,12+/m1/s1.
What are the key properties of (3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol?
(3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol has a molecular weight of 287.22 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol is sourced from PubChem (CID 125427015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).