2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol

C12H14N4OS — CID 42919205

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol
SMILESOC(CSc1nnnn1C1CC1)c1ccccc1
InChIInChI=1S/C12H14N4OS/c17-11(9-4-2-1-3-5-9)8-18-12-13-14-15-16(12)10-6-7-10/h1-5,10-11,17H,6-8H2
InChIKeyNBFNIQFYWMNELH-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.83
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol (PubChem CID 42919205) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol
PubChem CID42919205
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol
SMILESOC(CSc1nnnn1C1CC1)c1ccccc1
InChIInChI=1S/C12H14N4OS/c17-11(9-4-2-1-3-5-9)8-18-12-13-14-15-16(12)10-6-7-10/h1-5,10-11,17H,6-8H2
InChIKeyNBFNIQFYWMNELH-UHFFFAOYSA-N
XLogP1.83
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.83
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-phenylethanol?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol (CID 42919205) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol is OC(CSc1nnnn1C1CC1)c1ccccc1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol?
The InChIKey is NBFNIQFYWMNELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c17-11(9-4-2-1-3-5-9)8-18-12-13-14-15-16(12)10-6-7-10/h1-5,10-11,17H,6-8H2.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-phenylethanol has a molecular weight of 262.34 g/mol, XLogP of 1.83, 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-phenylethanol is sourced from PubChem (CID 42919205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).