(2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol

C14H19ClN4O2S — CID 26011750

IUPAC(2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol
SMILESCC(C)(C)n1nnnc1SC[C@@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O2S/c1-14(2,3)19-13(16-17-18-19)22-9-11(20)8-21-12-6-4-10(15)5-7-12/h4-7,11,20H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyQIIKQIQYKLMLNR-NSHDSACASA-N
MW342.85 g/mol
LogP2.61
Rot. Bonds6

About (2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol

(2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 26011750) has the molecular formula C14H19ClN4O2S and a molecular weight of 342.85 g/mol. Its IUPAC name is (2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol
PubChem CID26011750
Molecular FormulaC14H19ClN4O2S
Molecular Weight342.85 g/mol
Exact Mass342.09
IUPAC Name(2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol
SMILESCC(C)(C)n1nnnc1SC[C@@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O2S/c1-14(2,3)19-13(16-17-18-19)22-9-11(20)8-21-12-6-4-10(15)5-7-12/h4-7,11,20H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyQIIKQIQYKLMLNR-NSHDSACASA-N
XLogP2.61
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol (CID 26011750) is (2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol is CC(C)(C)n1nnnc1SC[C@@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is QIIKQIQYKLMLNR-NSHDSACASA-N. The full InChI is InChI=1S/C14H19ClN4O2S/c1-14(2,3)19-13(16-17-18-19)22-9-11(20)8-21-12-6-4-10(15)5-7-12/h4-7,11,20H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol?
(2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 342.85 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 26011750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).