(2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol

C12H15ClN4O2S — CID 124617587

IUPAC(2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol
SMILESCc1ccc(Cl)c(OC[C@H](O)CSc2nnnn2C)c1
InChIInChI=1S/C12H15ClN4O2S/c1-8-3-4-10(13)11(5-8)19-6-9(18)7-20-12-14-15-16-17(12)2/h3-5,9,18H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyYRDFASCVBQNZNW-VIFPVBQESA-N
MW314.80 g/mol
LogP1.70
Rot. Bonds6

About (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol

(2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol (PubChem CID 124617587) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol
PubChem CID124617587
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name(2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol
SMILESCc1ccc(Cl)c(OC[C@H](O)CSc2nnnn2C)c1
InChIInChI=1S/C12H15ClN4O2S/c1-8-3-4-10(13)11(5-8)19-6-9(18)7-20-12-14-15-16-17(12)2/h3-5,9,18H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyYRDFASCVBQNZNW-VIFPVBQESA-N
XLogP1.70
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol with MolForge

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Related Compounds

1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75505454
1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 45356021
1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol
CID 17482802
(2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol
CID 26011750
1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 24579692
(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 26009335
N-methyl-1-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 64619439
2-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)ethanol
CID 112813692
N-[[1-[2-(2-chloro-5-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62486782
N-ethyl-1-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 64621193
1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859408
(2R)-1-(2-chloro-4-methylphenoxy)-3-methoxypropan-2-ol
CID 167829442

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol?
The IUPAC name of (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol (CID 124617587) is (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol is Cc1ccc(Cl)c(OC[C@H](O)CSc2nnnn2C)c1.
What is the InChIKey of (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol?
The InChIKey is YRDFASCVBQNZNW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-8-3-4-10(13)11(5-8)19-6-9(18)7-20-12-14-15-16-17(12)2/h3-5,9,18H,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol?
(2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol has a molecular weight of 314.80 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 124617587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).