butyl (1,1-dioxothiolan-3-yl) carbonate

C9H16O5S — CID 3091622

IUPACbutyl (1,1-dioxothiolan-3-yl) carbonate
SMILESCCCCOC(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-2-3-5-13-9(10)14-8-4-6-15(11,12)7-8/h8H,2-7H2,1H3
InChIKeyBXCNIBJRTSPLJL-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.13
Rot. Bonds4

About butyl (1,1-dioxothiolan-3-yl) carbonate

butyl (1,1-dioxothiolan-3-yl) carbonate (PubChem CID 3091622) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is butyl (1,1-dioxothiolan-3-yl) carbonate.

Molecular Properties

Compound Namebutyl (1,1-dioxothiolan-3-yl) carbonate
PubChem CID3091622
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namebutyl (1,1-dioxothiolan-3-yl) carbonate
SMILESCCCCOC(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-2-3-5-13-9(10)14-8-4-6-15(11,12)7-8/h8H,2-7H2,1H3
InChIKeyBXCNIBJRTSPLJL-UHFFFAOYSA-N
XLogP1.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dioxothiolan-3-yl methoxyformate
CID 2831191
Bis(1,1-dioxidotetrahydrothiophen-3-yl) carbonate
CID 2835679
Butan-2-yl 2-methylsulfonylethyl carbonate
CID 22979555
3-Ethylsulfonylpropyl 2-methylsulfonylethyl carbonate
CID 22979558
3-Methylsulfonylpropyl propyl carbonate
CID 22979559
Butyl 2-methylsulfonylethyl carbonate
CID 22979564
Butyl 3-methylsulfonylpropyl carbonate
CID 22979565
Ethyl 2-propylsulfonylethyl carbonate
CID 22979574
Propyl 2-propylsulfonylethyl carbonate
CID 22979584
1-(1-Butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate
CID 56999626
4-(2-Methanesulfonylethyl)-2,2-dimethyl-1,3-dioxolane
CID 66898331
4-(Methylsulfonylmethyl)-1,3-dioxolan-2-one
CID 67079500

Frequently Asked Questions

What is the IUPAC name of butyl (1,1-dioxothiolan-3-yl) carbonate?
The IUPAC name of butyl (1,1-dioxothiolan-3-yl) carbonate (CID 3091622) is butyl (1,1-dioxothiolan-3-yl) carbonate.
What is the SMILES notation for butyl (1,1-dioxothiolan-3-yl) carbonate?
The canonical SMILES for butyl (1,1-dioxothiolan-3-yl) carbonate is CCCCOC(=O)OC1CCS(=O)(=O)C1.
What is the InChIKey of butyl (1,1-dioxothiolan-3-yl) carbonate?
The InChIKey is BXCNIBJRTSPLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-2-3-5-13-9(10)14-8-4-6-15(11,12)7-8/h8H,2-7H2,1H3.
What are the key properties of butyl (1,1-dioxothiolan-3-yl) carbonate?
butyl (1,1-dioxothiolan-3-yl) carbonate has a molecular weight of 236.29 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1,1-dioxothiolan-3-yl) carbonate is sourced from PubChem (CID 3091622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).