5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol

C12H18N4OS — CID 157111853

IUPAC5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol
SMILESCC(O)c1ccccc1.CCSc1nnnn1C
InChIInChI=1S/C8H10O.C4H8N4S/c1-7(9)8-5-3-2-4-6-8;1-3-9-4-5-6-7-8(4)2/h2-7,9H,1H3;3H2,1-2H3
InChIKeyAGYGLBLUUGVBBJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.06
Rot. Bonds3

About 5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol

5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol (PubChem CID 157111853) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol.

Molecular Properties

Compound Name5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol
PubChem CID157111853
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol
SMILESCC(O)c1ccccc1.CCSc1nnnn1C
InChIInChI=1S/C8H10O.C4H8N4S/c1-7(9)8-5-3-2-4-6-8;1-3-9-4-5-6-7-8(4)2/h2-7,9H,1H3;3H2,1-2H3
InChIKeyAGYGLBLUUGVBBJ-UHFFFAOYSA-N
XLogP2.06
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538122
N,N-diethyl-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 60598100
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 40751028
3-(1-methyltetrazol-5-yl)sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
CID 94645213
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline
CID 62578977
1-methyl-5-[(1-methyltetrazol-5-yl)sulfanylmethylsulfanyl]tetrazole
CID 1281683
4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
CID 13091625
4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile
CID 110885206
azane;(1R)-1-phenylethanol
CID 126646564
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231124
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231123

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol?
The IUPAC name of 5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol (CID 157111853) is 5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol.
What is the SMILES notation for 5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol?
The canonical SMILES for 5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol is CC(O)c1ccccc1.CCSc1nnnn1C.
What is the InChIKey of 5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol?
The InChIKey is AGYGLBLUUGVBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C4H8N4S/c1-7(9)8-5-3-2-4-6-8;1-3-9-4-5-6-7-8(4)2/h2-7,9H,1H3;3H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol?
5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol has a molecular weight of 266.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol is sourced from PubChem (CID 157111853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).