[2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol

C14H12F2N2OS — CID 42795286

IUPAC[2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol
SMILESC#CCn1c(CO)cnc1SCc1c(F)cccc1F
InChIInChI=1S/C14H12F2N2OS/c1-2-6-18-10(8-19)7-17-14(18)20-9-11-12(15)4-3-5-13(11)16/h1,3-5,7,19H,6,8-9H2
InChIKeyBHTANGUWRZMYTM-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.58
Rot. Bonds5

About [2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol

[2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol (PubChem CID 42795286) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is [2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol
PubChem CID42795286
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name[2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol
SMILESC#CCn1c(CO)cnc1SCc1c(F)cccc1F
InChIInChI=1S/C14H12F2N2OS/c1-2-6-18-10(8-19)7-17-14(18)20-9-11-12(15)4-3-5-13(11)16/h1,3-5,7,19H,6,8-9H2
InChIKeyBHTANGUWRZMYTM-UHFFFAOYSA-N
XLogP2.58
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol?
The IUPAC name of [2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol (CID 42795286) is [2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol.
What is the SMILES notation for [2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol?
The canonical SMILES for [2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol is C#CCn1c(CO)cnc1SCc1c(F)cccc1F.
What is the InChIKey of [2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol?
The InChIKey is BHTANGUWRZMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c1-2-6-18-10(8-19)7-17-14(18)20-9-11-12(15)4-3-5-13(11)16/h1,3-5,7,19H,6,8-9H2.
What are the key properties of [2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol?
[2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol has a molecular weight of 294.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol is sourced from PubChem (CID 42795286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).