1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol

C16H22N4O2S — CID 17475750

IUPAC1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CSc2nnnn2C2CC2)c1C
InChIInChI=1S/C16H22N4O2S/c1-10-4-5-11(2)15(12(10)3)22-8-14(21)9-23-16-17-18-19-20(16)13-6-7-13/h4-5,13-14,21H,6-9H2,1-3H3
InChIKeyJQQVSDCWDWNHRW-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.47
Rot. Bonds7

About 1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol

1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol (PubChem CID 17475750) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol
PubChem CID17475750
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CSc2nnnn2C2CC2)c1C
InChIInChI=1S/C16H22N4O2S/c1-10-4-5-11(2)15(12(10)3)22-8-14(21)9-23-16-17-18-19-20(16)13-6-7-13/h4-5,13-14,21H,6-9H2,1-3H3
InChIKeyJQQVSDCWDWNHRW-UHFFFAOYSA-N
XLogP2.47
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol (CID 17475750) is 1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OCC(O)CSc2nnnn2C2CC2)c1C.
What is the InChIKey of 1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The InChIKey is JQQVSDCWDWNHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10-4-5-11(2)15(12(10)3)22-8-14(21)9-23-16-17-18-19-20(16)13-6-7-13/h4-5,13-14,21H,6-9H2,1-3H3.
What are the key properties of 1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol?
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol has a molecular weight of 334.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 17475750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).