(3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol

C9H18N2O3S — CID 126846760

IUPAC(3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCCNCC2)C1
InChIInChI=1S/C9H18N2O3S/c12-9-7-15(13,14)6-8(9)11-4-1-2-10-3-5-11/h8-10,12H,1-7H2/t8-,9-/m1/s1
InChIKeyTXLCEMQNHJPJCX-RKDXNWHRSA-N
MW234.32 g/mol
LogP-1.56
Rot. Bonds1

About (3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol

(3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol (PubChem CID 126846760) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is (3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol
PubChem CID126846760
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name(3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCCNCC2)C1
InChIInChI=1S/C9H18N2O3S/c12-9-7-15(13,14)6-8(9)11-4-1-2-10-3-5-11/h8-10,12H,1-7H2/t8-,9-/m1/s1
InChIKeyTXLCEMQNHJPJCX-RKDXNWHRSA-N
XLogP-1.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol
CID 6357828
trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol
CID 93346121
4-(4-cyclopentylpiperazin-1-yl)-1,1-dioxothiolan-3-ol
CID 60968587
(3S,4R)-4-morpholin-4-yl-1,1-dioxothiolan-3-ol
CID 6983471
4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
CID 99976976
(3R,4R)-4-(2-azaspiro[5.6]dodecan-2-yl)-1,1-dioxothiolan-3-ol
CID 97219275
1,1-dioxo-4-(3-piperidin-1-ylpyrrolidin-1-yl)thiolan-3-ol
CID 63170950
1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 60666013
trans-(1S,2S)-2-piperazin-1-ylcyclopentan-1-ol
CID 51890003
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,1-dioxothiolan-3-ol
CID 66371342
2-piperazin-1-ylcyclobutan-1-ol
CID 165486406
4-(3-methoxy-3-methylpiperidin-1-yl)-1,1-dioxothiolan-3-ol
CID 107394230

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol (CID 126846760) is (3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](N2CCCNCC2)C1.
What is the InChIKey of (3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is TXLCEMQNHJPJCX-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H18N2O3S/c12-9-7-15(13,14)6-8(9)11-4-1-2-10-3-5-11/h8-10,12H,1-7H2/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol?
(3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 234.32 g/mol, XLogP of -1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 126846760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).