4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol

C13H13N4O2S3+ — CID 135491461

IUPAC4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol
SMILESOCC1=CC=C(CSc2nn[nH][n+]2-c2ccc(O)cc2)SS1
InChIInChI=1S/C13H12N4O2S3/c18-7-11-5-6-12(22-21-11)8-20-13-14-15-16-17(13)9-1-3-10(19)4-2-9/h1-6,18-19H,7-8H2/p+1
InChIKeyZZJSZGSWLKUGQF-UHFFFAOYSA-O
MW353.47 g/mol
LogP2.03
Rot. Bonds5

About 4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol

4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol (PubChem CID 135491461) has the molecular formula C13H13N4O2S3+ and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol.

Molecular Properties

Compound Name4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol
PubChem CID135491461
Molecular FormulaC13H13N4O2S3+
Molecular Weight353.47 g/mol
Exact Mass353.02
IUPAC Name4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol
SMILESOCC1=CC=C(CSc2nn[nH][n+]2-c2ccc(O)cc2)SS1
InChIInChI=1S/C13H12N4O2S3/c18-7-11-5-6-12(22-21-11)8-20-13-14-15-16-17(13)9-1-3-10(19)4-2-9/h1-6,18-19H,7-8H2/p+1
InChIKeyZZJSZGSWLKUGQF-UHFFFAOYSA-O
XLogP2.03
TPSA85.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-((1-(4-Methoxyphenyl)-1H-tetrazol-5-yl)thio)but-2-yn-1-ol
CID 666301
7-[[1-(4-Hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2529882
N-cyclohexyl-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 753223
N-cyclohexyl-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 2097187
5-Allylsulfanyl-1-(4-methoxy-phenyl)-1H-tetrazole
CID 553033
2-[1-(3-Hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 713732
4-[5-[[6-(Hydroxymethyl)dithiin-3-yl]methylsulfanyl]tetrazol-1-yl]phenol
CID 462643
4-(5-Methanesulfonyl-(1,2,3,4)tetrazol-1-yl)-phenol
CID 134824564
1-(4-Methoxyphenyl)-5-propan-2-ylsulfanyltetrazole
CID 817293
4-(5-Prop-2-enylsulfanyltetrazol-1-yl)phenol
CID 2801423
4-[5-(2-Methylsulfanylethylsulfanyl)tetrazol-1-yl]phenol
CID 8852458
4-(5-Methylsulfanyl-tetrazol-1-yl)-phenol
CID 8177440

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol?
The IUPAC name of 4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol (CID 135491461) is 4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol.
What is the SMILES notation for 4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol?
The canonical SMILES for 4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol is OCC1=CC=C(CSc2nn[nH][n+]2-c2ccc(O)cc2)SS1.
What is the InChIKey of 4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol?
The InChIKey is ZZJSZGSWLKUGQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N4O2S3/c18-7-11-5-6-12(22-21-11)8-20-13-14-15-16-17(13)9-1-3-10(19)4-2-9/h1-6,18-19H,7-8H2/p+1.
What are the key properties of 4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol?
4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol has a molecular weight of 353.47 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenol is sourced from PubChem (CID 135491461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).