(3-methylimidazol-4-yl)-(thian-3-yl)methanol

C10H16N2OS — CID 164658222

IUPAC(3-methylimidazol-4-yl)-(thian-3-yl)methanol
SMILESCn1cncc1C(O)C1CCCSC1
InChIInChI=1S/C10H16N2OS/c1-12-7-11-5-9(12)10(13)8-3-2-4-14-6-8/h5,7-8,10,13H,2-4,6H2,1H3
InChIKeyRYHZFOPDZSGAOP-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.60
Rot. Bonds2

About (3-methylimidazol-4-yl)-(thian-3-yl)methanol

(3-methylimidazol-4-yl)-(thian-3-yl)methanol (PubChem CID 164658222) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)-(thian-3-yl)methanol.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)-(thian-3-yl)methanol
PubChem CID164658222
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name(3-methylimidazol-4-yl)-(thian-3-yl)methanol
SMILESCn1cncc1C(O)C1CCCSC1
InChIInChI=1S/C10H16N2OS/c1-12-7-11-5-9(12)10(13)8-3-2-4-14-6-8/h5,7-8,10,13H,2-4,6H2,1H3
InChIKeyRYHZFOPDZSGAOP-UHFFFAOYSA-N
XLogP1.60
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)-(thian-3-yl)methanol?
The IUPAC name of (3-methylimidazol-4-yl)-(thian-3-yl)methanol (CID 164658222) is (3-methylimidazol-4-yl)-(thian-3-yl)methanol.
What is the SMILES notation for (3-methylimidazol-4-yl)-(thian-3-yl)methanol?
The canonical SMILES for (3-methylimidazol-4-yl)-(thian-3-yl)methanol is Cn1cncc1C(O)C1CCCSC1.
What is the InChIKey of (3-methylimidazol-4-yl)-(thian-3-yl)methanol?
The InChIKey is RYHZFOPDZSGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-12-7-11-5-9(12)10(13)8-3-2-4-14-6-8/h5,7-8,10,13H,2-4,6H2,1H3.
What are the key properties of (3-methylimidazol-4-yl)-(thian-3-yl)methanol?
(3-methylimidazol-4-yl)-(thian-3-yl)methanol has a molecular weight of 212.32 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)-(thian-3-yl)methanol is sourced from PubChem (CID 164658222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).