(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol

C19H22N4O4S — CID 6708369

IUPAC(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol
SMILESC[C@@H]([C@H](O)c1ccc(CO)cc1)[C@@H](O)CSc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C19H22N4O4S/c1-12(18(27)14-4-2-13(10-24)3-5-14)17(26)11-28-19-20-21-22-23(19)15-6-8-16(25)9-7-15/h2-9,12,17-18,24-27H,10-11H2,1H3/t12-,17+,18+/m1/s1
InChIKeyMIIJHPOLPXZCTB-UUWFMWQGSA-N
MW402.48 g/mol
LogP1.68
Rot. Bonds8

About (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol

(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol (PubChem CID 6708369) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol.

Molecular Properties

Compound Name(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol
PubChem CID6708369
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol
SMILESC[C@@H]([C@H](O)c1ccc(CO)cc1)[C@@H](O)CSc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C19H22N4O4S/c1-12(18(27)14-4-2-13(10-24)3-5-14)17(26)11-28-19-20-21-22-23(19)15-6-8-16(25)9-7-15/h2-9,12,17-18,24-27H,10-11H2,1H3/t12-,17+,18+/m1/s1
InChIKeyMIIJHPOLPXZCTB-UUWFMWQGSA-N
XLogP1.68
TPSA124.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylpropanehydrazide
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(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol
CID 6681468
4-[5-[1-(4-chlorophenyl)propylsulfanyl]tetrazol-1-yl]phenol
CID 60591812
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
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4-[5-[3-(dimethylamino)propylsulfanyl]tetrazol-1-yl]phenol
CID 115872263
4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931394
4-[5-[(1-methylpyrazol-4-yl)methylsulfanyl]tetrazol-1-yl]phenol
CID 60652367

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol?
The IUPAC name of (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol (CID 6708369) is (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol.
What is the SMILES notation for (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol?
The canonical SMILES for (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol is C[C@@H]([C@H](O)c1ccc(CO)cc1)[C@@H](O)CSc1nnnn1-c1ccc(O)cc1.
What is the InChIKey of (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol?
The InChIKey is MIIJHPOLPXZCTB-UUWFMWQGSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-12(18(27)14-4-2-13(10-24)3-5-14)17(26)11-28-19-20-21-22-23(19)15-6-8-16(25)9-7-15/h2-9,12,17-18,24-27H,10-11H2,1H3/t12-,17+,18+/m1/s1.
What are the key properties of (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol?
(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol has a molecular weight of 402.48 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol is sourced from PubChem (CID 6708369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).