4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one

C16H26O6S2 — CID 101093537

IUPAC4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CCCCSCCSCCCCC2COC(=O)O2)O1
InChIInChI=1S/C16H26O6S2/c17-15-19-11-13(21-15)5-1-3-7-23-9-10-24-8-4-2-6-14-12-20-16(18)22-14/h13-14H,1-12H2
InChIKeyYIAPNLMRFHGCCK-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.86
Rot. Bonds13

About 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one

4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one (PubChem CID 101093537) has the molecular formula C16H26O6S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one
PubChem CID101093537
Molecular FormulaC16H26O6S2
Molecular Weight378.51 g/mol
Exact Mass378.12
IUPAC Name4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CCCCSCCSCCCCC2COC(=O)O2)O1
InChIInChI=1S/C16H26O6S2/c17-15-19-11-13(21-15)5-1-3-7-23-9-10-24-8-4-2-6-14-12-20-16(18)22-14/h13-14H,1-12H2
InChIKeyYIAPNLMRFHGCCK-UHFFFAOYSA-N
XLogP3.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one with MolForge

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Related Compounds

(4R,5S)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 14915869
1,6-Bis(1,3-dioxolan-2-one)-2,5-dithiahexane
CID 139055033
4-[2-[6-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]hexylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 90265126
4-[2-[2-[2-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethoxy]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 118476387
4-[2-[2-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 163913543
4-[5-[5-[(2-Oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one
CID 164799642
(4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11131883
3-[3-(1,4,11-Trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane
CID 102090712

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one (CID 101093537) is 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one is O=C1OCC(CCCCSCCSCCCCC2COC(=O)O2)O1.
What is the InChIKey of 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one?
The InChIKey is YIAPNLMRFHGCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6S2/c17-15-19-11-13(21-15)5-1-3-7-23-9-10-24-8-4-2-6-14-12-20-16(18)22-14/h13-14H,1-12H2.
What are the key properties of 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one?
4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one has a molecular weight of 378.51 g/mol, XLogP of 3.86, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(2-oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 101093537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).