(1-methylimidazol-2-yl)-(thian-2-yl)methanol

C10H16N2OS — CID 80622450

IUPAC(1-methylimidazol-2-yl)-(thian-2-yl)methanol
SMILESCn1ccnc1C(O)C1CCCCS1
InChIInChI=1S/C10H16N2OS/c1-12-6-5-11-10(12)9(13)8-4-2-3-7-14-8/h5-6,8-9,13H,2-4,7H2,1H3
InChIKeyXBCGMZQYJVHPRR-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.74
Rot. Bonds2

About (1-methylimidazol-2-yl)-(thian-2-yl)methanol

(1-methylimidazol-2-yl)-(thian-2-yl)methanol (PubChem CID 80622450) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-(thian-2-yl)methanol.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-(thian-2-yl)methanol
PubChem CID80622450
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name(1-methylimidazol-2-yl)-(thian-2-yl)methanol
SMILESCn1ccnc1C(O)C1CCCCS1
InChIInChI=1S/C10H16N2OS/c1-12-6-5-11-10(12)9(13)8-4-2-3-7-14-8/h5-6,8-9,13H,2-4,7H2,1H3
InChIKeyXBCGMZQYJVHPRR-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-(thian-2-yl)methanol?
The IUPAC name of (1-methylimidazol-2-yl)-(thian-2-yl)methanol (CID 80622450) is (1-methylimidazol-2-yl)-(thian-2-yl)methanol.
What is the SMILES notation for (1-methylimidazol-2-yl)-(thian-2-yl)methanol?
The canonical SMILES for (1-methylimidazol-2-yl)-(thian-2-yl)methanol is Cn1ccnc1C(O)C1CCCCS1.
What is the InChIKey of (1-methylimidazol-2-yl)-(thian-2-yl)methanol?
The InChIKey is XBCGMZQYJVHPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-12-6-5-11-10(12)9(13)8-4-2-3-7-14-8/h5-6,8-9,13H,2-4,7H2,1H3.
What are the key properties of (1-methylimidazol-2-yl)-(thian-2-yl)methanol?
(1-methylimidazol-2-yl)-(thian-2-yl)methanol has a molecular weight of 212.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-(thian-2-yl)methanol is sourced from PubChem (CID 80622450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).