2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol

C12H12F2N4OS — CID 110897667

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol
SMILESOC(CSc1nnnn1C1CC1)c1c(F)cccc1F
InChIInChI=1S/C12H12F2N4OS/c13-8-2-1-3-9(14)11(8)10(19)6-20-12-15-16-17-18(12)7-4-5-7/h1-3,7,10,19H,4-6H2
InChIKeyROSBXYGIELBICZ-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.11
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol (PubChem CID 110897667) has the molecular formula C12H12F2N4OS and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol
PubChem CID110897667
Molecular FormulaC12H12F2N4OS
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol
SMILESOC(CSc1nnnn1C1CC1)c1c(F)cccc1F
InChIInChI=1S/C12H12F2N4OS/c13-8-2-1-3-9(14)11(8)10(19)6-20-12-15-16-17-18(12)7-4-5-7/h1-3,7,10,19H,4-6H2
InChIKeyROSBXYGIELBICZ-UHFFFAOYSA-N
XLogP2.11
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol (CID 110897667) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol is OC(CSc1nnnn1C1CC1)c1c(F)cccc1F.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol?
The InChIKey is ROSBXYGIELBICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4OS/c13-8-2-1-3-9(14)11(8)10(19)6-20-12-15-16-17-18(12)7-4-5-7/h1-3,7,10,19H,4-6H2.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol has a molecular weight of 298.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol is sourced from PubChem (CID 110897667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).