(3R,4R)-4-methoxy-2,4-dimethylthian-3-ol

C8H16O2S — CID 143058259

IUPAC(3R,4R)-4-methoxy-2,4-dimethylthian-3-ol
SMILESCO[C@]1(C)CCSC(C)[C@@H]1O
InChIInChI=1S/C8H16O2S/c1-6-7(9)8(2,10-3)4-5-11-6/h6-7,9H,4-5H2,1-3H3/t6?,7-,8+/m0/s1
InChIKeyMMEQXYHPAMXKEI-ZHFSPANRSA-N
MW176.28 g/mol
LogP1.28
Rot. Bonds1

About (3R,4R)-4-methoxy-2,4-dimethylthian-3-ol

(3R,4R)-4-methoxy-2,4-dimethylthian-3-ol (PubChem CID 143058259) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is (3R,4R)-4-methoxy-2,4-dimethylthian-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-methoxy-2,4-dimethylthian-3-ol
PubChem CID143058259
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name(3R,4R)-4-methoxy-2,4-dimethylthian-3-ol
SMILESCO[C@]1(C)CCSC(C)[C@@H]1O
InChIInChI=1S/C8H16O2S/c1-6-7(9)8(2,10-3)4-5-11-6/h6-7,9H,4-5H2,1-3H3/t6?,7-,8+/m0/s1
InChIKeyMMEQXYHPAMXKEI-ZHFSPANRSA-N
XLogP1.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-methoxy-2,4-dimethylthian-3-ol?
The IUPAC name of (3R,4R)-4-methoxy-2,4-dimethylthian-3-ol (CID 143058259) is (3R,4R)-4-methoxy-2,4-dimethylthian-3-ol.
What is the SMILES notation for (3R,4R)-4-methoxy-2,4-dimethylthian-3-ol?
The canonical SMILES for (3R,4R)-4-methoxy-2,4-dimethylthian-3-ol is CO[C@]1(C)CCSC(C)[C@@H]1O.
What is the InChIKey of (3R,4R)-4-methoxy-2,4-dimethylthian-3-ol?
The InChIKey is MMEQXYHPAMXKEI-ZHFSPANRSA-N. The full InChI is InChI=1S/C8H16O2S/c1-6-7(9)8(2,10-3)4-5-11-6/h6-7,9H,4-5H2,1-3H3/t6?,7-,8+/m0/s1.
What are the key properties of (3R,4R)-4-methoxy-2,4-dimethylthian-3-ol?
(3R,4R)-4-methoxy-2,4-dimethylthian-3-ol has a molecular weight of 176.28 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-methoxy-2,4-dimethylthian-3-ol is sourced from PubChem (CID 143058259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).