3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol

C14H20N4OS — CID 111463888

IUPAC3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol
SMILESCc1cccc(C)c1-n1nnnc1CSCC(C)CO
InChIInChI=1S/C14H20N4OS/c1-10(7-19)8-20-9-13-15-16-17-18(13)14-11(2)5-4-6-12(14)3/h4-6,10,19H,7-9H2,1-3H3
InChIKeyWZYCSUZCCZFHJM-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.14
Rot. Bonds6

About 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol

3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol (PubChem CID 111463888) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol
PubChem CID111463888
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol
SMILESCc1cccc(C)c1-n1nnnc1CSCC(C)CO
InChIInChI=1S/C14H20N4OS/c1-10(7-19)8-20-9-13-15-16-17-18(13)14-11(2)5-4-6-12(14)3/h4-6,10,19H,7-9H2,1-3H3
InChIKeyWZYCSUZCCZFHJM-UHFFFAOYSA-N
XLogP2.14
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol (CID 111463888) is 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol is Cc1cccc(C)c1-n1nnnc1CSCC(C)CO.
What is the InChIKey of 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol?
The InChIKey is WZYCSUZCCZFHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-10(7-19)8-20-9-13-15-16-17-18(13)14-11(2)5-4-6-12(14)3/h4-6,10,19H,7-9H2,1-3H3.
What are the key properties of 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol?
3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol has a molecular weight of 292.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 111463888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).