[3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol

C10H20N2O3S — CID 63166481

IUPAC[3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol
SMILESO=S1(=O)CCC(CO)(N2CCCNCC2)C1
InChIInChI=1S/C10H20N2O3S/c13-8-10(2-7-16(14,15)9-10)12-5-1-3-11-4-6-12/h11,13H,1-9H2
InChIKeyGNNOJYFMBVEKNF-UHFFFAOYSA-N
MW248.35 g/mol
LogP-1.17
Rot. Bonds2

About [3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol

[3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol (PubChem CID 63166481) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is [3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol.

Molecular Properties

Compound Name[3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol
PubChem CID63166481
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name[3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol
SMILESO=S1(=O)CCC(CO)(N2CCCNCC2)C1
InChIInChI=1S/C10H20N2O3S/c13-8-10(2-7-16(14,15)9-10)12-5-1-3-11-4-6-12/h11,13H,1-9H2
InChIKeyGNNOJYFMBVEKNF-UHFFFAOYSA-N
XLogP-1.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,4-Diazepan-1-yl)-1,1-dioxothian-4-yl]methanol
CID 54981501
4-(1,4-Diazepan-1-yl)-1,1-dioxothiolan-3-ol
CID 60884018
[3-(1,4-Diazepan-1-yl)thiolan-3-yl]methanol
CID 61049236
4-[[2-(Dimethylamino)-2-methylpropyl]amino]-1,1-dioxothiolan-3-ol
CID 61659130
1-(Diethylamino)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]propan-2-ol
CID 61854772
1-(Dimethylamino)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]propan-2-ol
CID 61855569
(1,1-Dioxo-3-piperazin-1-ylthiolan-3-yl)methanol
CID 63165904
[3-[2-(Dimethylamino)ethylamino]-1,1-dioxothiolan-3-yl]methanol
CID 63165906
[3-(2-Methylpropylamino)-1,1-dioxothiolan-3-yl]methanol
CID 63165907
[1,1-Dioxo-3-(propylamino)thiolan-3-yl]methanol
CID 63165953
[1,1-Dioxo-3-(propan-2-ylamino)thiolan-3-yl]methanol
CID 63166436
[3-(Butan-2-ylamino)-1,1-dioxothiolan-3-yl]methanol
CID 63166437

Frequently Asked Questions

What is the IUPAC name of [3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol?
The IUPAC name of [3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol (CID 63166481) is [3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol.
What is the SMILES notation for [3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol?
The canonical SMILES for [3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol is O=S1(=O)CCC(CO)(N2CCCNCC2)C1.
What is the InChIKey of [3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol?
The InChIKey is GNNOJYFMBVEKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c13-8-10(2-7-16(14,15)9-10)12-5-1-3-11-4-6-12/h11,13H,1-9H2.
What are the key properties of [3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol?
[3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol has a molecular weight of 248.35 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-yl]methanol is sourced from PubChem (CID 63166481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).