6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate

C18H32N2O8S2 — CID 43828162

IUPAC6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
SMILESO=C(NCC1CCS(=O)(=O)C1)OCCCCCCOC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C18H32N2O8S2/c21-17(19-11-15-5-9-29(23,24)13-15)27-7-3-1-2-4-8-28-18(22)20-12-16-6-10-30(25,26)14-16/h15-16H,1-14H2,(H,19,21)(H,20,22)
InChIKeyAUNXJWSAXOMKDV-UHFFFAOYSA-N
MW468.59 g/mol
LogP0.87
Rot. Bonds11

About 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate

6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate (PubChem CID 43828162) has the molecular formula C18H32N2O8S2 and a molecular weight of 468.59 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
PubChem CID43828162
Molecular FormulaC18H32N2O8S2
Molecular Weight468.59 g/mol
Exact Mass468.16
IUPAC Name6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
SMILESO=C(NCC1CCS(=O)(=O)C1)OCCCCCCOC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C18H32N2O8S2/c21-17(19-11-15-5-9-29(23,24)13-15)27-7-3-1-2-4-8-28-18(22)20-12-16-6-10-30(25,26)14-16/h15-16H,1-14H2,(H,19,21)(H,20,22)
InChIKeyAUNXJWSAXOMKDV-UHFFFAOYSA-N
XLogP0.87
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate with MolForge

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Related Compounds

dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
[(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43827573
N-[(1,1-dioxothiolan-3-yl)methyl]-5-hydroxypentanamide
CID 79210223
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
CID 102566565
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopentane-1-carboxamide
CID 66007941

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate (CID 43828162) is 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate is O=C(NCC1CCS(=O)(=O)C1)OCCCCCCOC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The InChIKey is AUNXJWSAXOMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O8S2/c21-17(19-11-15-5-9-29(23,24)13-15)27-7-3-1-2-4-8-28-18(22)20-12-16-6-10-30(25,26)14-16/h15-16H,1-14H2,(H,19,21)(H,20,22).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate has a molecular weight of 468.59 g/mol, XLogP of 0.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate is sourced from PubChem (CID 43828162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).