4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol

C9H17NO5S — CID 61023571

IUPAC4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCC2COCCO2)C1
InChIInChI=1S/C9H17NO5S/c11-9-6-16(12,13)5-8(9)10-3-7-4-14-1-2-15-7/h7-11H,1-6H2
InChIKeyPBSXVCFNRVRFBV-UHFFFAOYSA-N
MW251.30 g/mol
LogP-1.85
Rot. Bonds3

About 4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol

4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol (PubChem CID 61023571) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol
PubChem CID61023571
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCC2COCCO2)C1
InChIInChI=1S/C9H17NO5S/c11-9-6-16(12,13)5-8(9)10-3-7-4-14-1-2-15-7/h7-11H,1-6H2
InChIKeyPBSXVCFNRVRFBV-UHFFFAOYSA-N
XLogP-1.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1S,2S)-2-(1,4-dioxan-2-ylmethylamino)cyclopentan-1-ol
CID 102733169
4-(cyclobutylmethylamino)-1,1-dioxothiolan-3-ol
CID 60885296
4-(cyclohexylmethylamino)-1,1-dioxothiolan-3-ol
CID 60665929
N-(1,4-dioxan-2-ylmethyl)-2-methyloxolan-3-amine
CID 115336009
N-(1,4-dioxan-2-ylmethyl)hydroxylamine
CID 88551230
2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 6354533
4-(2,2-dimethylpropylamino)-1,1-dioxothiolan-3-ol
CID 61166838
(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol
CID 1383919
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate
CID 58922130
N-(1,4-dioxan-2-ylmethyl)cyclohex-2-en-1-amine
CID 107906675
1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol
CID 80599907

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol (CID 61023571) is 4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(NCC2COCCO2)C1.
What is the InChIKey of 4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol?
The InChIKey is PBSXVCFNRVRFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c11-9-6-16(12,13)5-8(9)10-3-7-4-14-1-2-15-7/h7-11H,1-6H2.
What are the key properties of 4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol?
4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol has a molecular weight of 251.30 g/mol, XLogP of -1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxan-2-ylmethylamino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 61023571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).