(2-benzylsulfanyl-3-methylimidazol-4-yl)methanol

C12H14N2OS — CID 3802708

IUPAC(2-benzylsulfanyl-3-methylimidazol-4-yl)methanol
SMILESCn1c(CO)cnc1SCc1ccccc1
InChIInChI=1S/C12H14N2OS/c1-14-11(8-15)7-13-12(14)16-9-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3
InChIKeyBUBSHKAIMAQDTI-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.20
Rot. Bonds4

About (2-benzylsulfanyl-3-methylimidazol-4-yl)methanol

(2-benzylsulfanyl-3-methylimidazol-4-yl)methanol (PubChem CID 3802708) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is (2-benzylsulfanyl-3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(2-benzylsulfanyl-3-methylimidazol-4-yl)methanol
PubChem CID3802708
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name(2-benzylsulfanyl-3-methylimidazol-4-yl)methanol
SMILESCn1c(CO)cnc1SCc1ccccc1
InChIInChI=1S/C12H14N2OS/c1-14-11(8-15)7-13-12(14)16-9-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3
InChIKeyBUBSHKAIMAQDTI-UHFFFAOYSA-N
XLogP2.20
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanyl-3-methylimidazol-4-yl)methanol?
The IUPAC name of (2-benzylsulfanyl-3-methylimidazol-4-yl)methanol (CID 3802708) is (2-benzylsulfanyl-3-methylimidazol-4-yl)methanol.
What is the SMILES notation for (2-benzylsulfanyl-3-methylimidazol-4-yl)methanol?
The canonical SMILES for (2-benzylsulfanyl-3-methylimidazol-4-yl)methanol is Cn1c(CO)cnc1SCc1ccccc1.
What is the InChIKey of (2-benzylsulfanyl-3-methylimidazol-4-yl)methanol?
The InChIKey is BUBSHKAIMAQDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-14-11(8-15)7-13-12(14)16-9-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3.
What are the key properties of (2-benzylsulfanyl-3-methylimidazol-4-yl)methanol?
(2-benzylsulfanyl-3-methylimidazol-4-yl)methanol has a molecular weight of 234.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanyl-3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 3802708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).