1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol

C9H16N2OS — CID 54471729

IUPAC1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol
SMILESCCn1ccnc1SCC(C)(C)O
InChIInChI=1S/C9H16N2OS/c1-4-11-6-5-10-8(11)13-7-9(2,3)12/h5-6,12H,4,7H2,1-3H3
InChIKeyCZIOPXZJFBAWPJ-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.77
Rot. Bonds4

About 1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol

1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol (PubChem CID 54471729) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol
PubChem CID54471729
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol
SMILESCCn1ccnc1SCC(C)(C)O
InChIInChI=1S/C9H16N2OS/c1-4-11-6-5-10-8(11)13-7-9(2,3)12/h5-6,12H,4,7H2,1-3H3
InChIKeyCZIOPXZJFBAWPJ-UHFFFAOYSA-N
XLogP1.77
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol?
The IUPAC name of 1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol (CID 54471729) is 1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol.
What is the SMILES notation for 1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol?
The canonical SMILES for 1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol is CCn1ccnc1SCC(C)(C)O.
What is the InChIKey of 1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol?
The InChIKey is CZIOPXZJFBAWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-4-11-6-5-10-8(11)13-7-9(2,3)12/h5-6,12H,4,7H2,1-3H3.
What are the key properties of 1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol?
1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol has a molecular weight of 200.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-2-yl)sulfanyl-2-methylpropan-2-ol is sourced from PubChem (CID 54471729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).