N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid

C7H16N2O4S3 — CID 21129019

IUPACN'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid
SMILESN/C(CS)=N/CC1CCCO1.O=S(O)(O)=S
InChIInChI=1S/C7H14N2OS.H2O3S2/c8-7(5-11)9-4-6-2-1-3-10-6;1-5(2,3)4/h6,11H,1-5H2,(H2,8,9);(H2,1,2,3,4)
InChIKeyCSDZWGJWUKJRAJ-UHFFFAOYSA-N
MW288.42 g/mol
LogP0.13
Rot. Bonds3

About N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid

N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid (PubChem CID 21129019) has the molecular formula C7H16N2O4S3 and a molecular weight of 288.42 g/mol. Its IUPAC name is N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid.

Molecular Properties

Compound NameN'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid
PubChem CID21129019
Molecular FormulaC7H16N2O4S3
Molecular Weight288.42 g/mol
Exact Mass288.03
IUPAC NameN'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid
SMILESN/C(CS)=N/CC1CCCO1.O=S(O)(O)=S
InChIInChI=1S/C7H14N2OS.H2O3S2/c8-7(5-11)9-4-6-2-1-3-10-6;1-5(2,3)4/h6,11H,1-5H2,(H2,8,9);(H2,1,2,3,4)
InChIKeyCSDZWGJWUKJRAJ-UHFFFAOYSA-N
XLogP0.13
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-(oxan-2-ylmethyl)cyclopentanecarboximidamide
CID 63177022
2-[3-(oxolan-2-yl)propyl]guanidine;sulfuric acid
CID 21128698
N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752321
1-(3,3-difluorocyclobutyl)-2-(oxolan-2-ylmethyl)guanidine
CID 120514514
2-methyl-N'-(oxan-2-ylmethyl)propanimidamide
CID 63177019
2-(oxolan-2-ylmethyl)-1-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125944
2-[(2S)-oxolan-2-yl]acetamide
CID 89422838
[dihydroxy(oxo)-λ6-sulfanylidene]-(oxolan-2-ylmethyl)sulfanium
CID 172691343
2-(oxolan-2-ylmethyl)-1-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111478634
N'-[2-(oxan-2-yl)ethyl]cyclopentanecarboximidamide
CID 106000913
2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120963
1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine
CID 122126043

Frequently Asked Questions

What is the IUPAC name of N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid?
The IUPAC name of N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid (CID 21129019) is N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid.
What is the SMILES notation for N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid?
The canonical SMILES for N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid is N/C(CS)=N/CC1CCCO1.O=S(O)(O)=S.
What is the InChIKey of N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid?
The InChIKey is CSDZWGJWUKJRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS.H2O3S2/c8-7(5-11)9-4-6-2-1-3-10-6;1-5(2,3)4/h6,11H,1-5H2,(H2,8,9);(H2,1,2,3,4).
What are the key properties of N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid?
N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid has a molecular weight of 288.42 g/mol, XLogP of 0.13, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid is sourced from PubChem (CID 21129019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).