bis[3-(2-oxothiolan-3-yl)propyl] carbonate

C15H22O5S2 — CID 135033254

IUPACbis[3-(2-oxothiolan-3-yl)propyl] carbonate
SMILESO=C(OCCCC1CCSC1=O)OCCCC1CCSC1=O
InChIInChI=1S/C15H22O5S2/c16-13-11(5-9-21-13)3-1-7-19-15(18)20-8-2-4-12-6-10-22-14(12)17/h11-12H,1-10H2
InChIKeyBUJVMBFTLUBPGS-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.26
Rot. Bonds8

About bis[3-(2-oxothiolan-3-yl)propyl] carbonate

bis[3-(2-oxothiolan-3-yl)propyl] carbonate (PubChem CID 135033254) has the molecular formula C15H22O5S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is bis[3-(2-oxothiolan-3-yl)propyl] carbonate.

Molecular Properties

Compound Namebis[3-(2-oxothiolan-3-yl)propyl] carbonate
PubChem CID135033254
Molecular FormulaC15H22O5S2
Molecular Weight346.47 g/mol
Exact Mass346.09
IUPAC Namebis[3-(2-oxothiolan-3-yl)propyl] carbonate
SMILESO=C(OCCCC1CCSC1=O)OCCCC1CCSC1=O
InChIInChI=1S/C15H22O5S2/c16-13-11(5-9-21-13)3-1-7-19-15(18)20-8-2-4-12-6-10-22-14(12)17/h11-12H,1-10H2
InChIKeyBUJVMBFTLUBPGS-UHFFFAOYSA-N
XLogP3.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
CID 135032660
O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
CID 135033267
3-[3-[3-[3-(2-Oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
CID 20633409

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-oxothiolan-3-yl)propyl] carbonate?
The IUPAC name of bis[3-(2-oxothiolan-3-yl)propyl] carbonate (CID 135033254) is bis[3-(2-oxothiolan-3-yl)propyl] carbonate.
What is the SMILES notation for bis[3-(2-oxothiolan-3-yl)propyl] carbonate?
The canonical SMILES for bis[3-(2-oxothiolan-3-yl)propyl] carbonate is O=C(OCCCC1CCSC1=O)OCCCC1CCSC1=O.
What is the InChIKey of bis[3-(2-oxothiolan-3-yl)propyl] carbonate?
The InChIKey is BUJVMBFTLUBPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S2/c16-13-11(5-9-21-13)3-1-7-19-15(18)20-8-2-4-12-6-10-22-14(12)17/h11-12H,1-10H2.
What are the key properties of bis[3-(2-oxothiolan-3-yl)propyl] carbonate?
bis[3-(2-oxothiolan-3-yl)propyl] carbonate has a molecular weight of 346.47 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-oxothiolan-3-yl)propyl] carbonate is sourced from PubChem (CID 135033254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).