N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide

C12H21NO6S2 — CID 99976860

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide
SMILESO=CN(CCCO[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO6S2/c14-10-13(11-2-6-20(15,16)8-11)4-1-5-19-12-3-7-21(17,18)9-12/h10-12H,1-9H2/t11-,12-/m0/s1
InChIKeyYGJQEGRHSHSHSS-RYUDHWBXSA-N
MW339.44 g/mol
LogP-0.77
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide (PubChem CID 99976860) has the molecular formula C12H21NO6S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide
PubChem CID99976860
Molecular FormulaC12H21NO6S2
Molecular Weight339.44 g/mol
Exact Mass339.08
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide
SMILESO=CN(CCCO[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO6S2/c14-10-13(11-2-6-20(15,16)8-11)4-1-5-19-12-3-7-21(17,18)9-12/h10-12H,1-9H2/t11-,12-/m0/s1
InChIKeyYGJQEGRHSHSHSS-RYUDHWBXSA-N
XLogP-0.77
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[5-[(3R)-1,1-dioxothiolan-3-yl]oxypentyl]formamide
CID 99976873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]formamide
CID 99976773
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)formamide
CID 62113335
(3S)-3-hexadecoxythiolane 1,1-dioxide
CID 98117286
(3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide
CID 40549365
2-(1,1-dioxothiolan-3-yl)oxy-N-ethylethanamine
CID 62336115
(3R)-3-propoxythiolane 1,1-dioxide
CID 51410713
N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 46398595
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide
CID 99977281
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911
2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide
CID 12045039
(3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
CID 97062829

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide (CID 99976860) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide is O=CN(CCCO[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide?
The InChIKey is YGJQEGRHSHSHSS-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H21NO6S2/c14-10-13(11-2-6-20(15,16)8-11)4-1-5-19-12-3-7-21(17,18)9-12/h10-12H,1-9H2/t11-,12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide has a molecular weight of 339.44 g/mol, XLogP of -0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide is sourced from PubChem (CID 99976860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).