[4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate

C14H24O8S2 — CID 170107889

IUPAC[4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate
SMILESCOCCCOC(=O)OCC1(COC(=O)OCCOC)CSSC1
InChIInChI=1S/C14H24O8S2/c1-17-4-3-5-19-12(15)21-8-14(10-23-24-11-14)9-22-13(16)20-7-6-18-2/h3-11H2,1-2H3
InChIKeyTZWPRONIHFOMBZ-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.36
Rot. Bonds11

About [4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate

[4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate (PubChem CID 170107889) has the molecular formula C14H24O8S2 and a molecular weight of 384.47 g/mol. Its IUPAC name is [4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate.

Molecular Properties

Compound Name[4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate
PubChem CID170107889
Molecular FormulaC14H24O8S2
Molecular Weight384.47 g/mol
Exact Mass384.09
IUPAC Name[4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate
SMILESCOCCCOC(=O)OCC1(COC(=O)OCCOC)CSSC1
InChIInChI=1S/C14H24O8S2/c1-17-4-3-5-19-12(15)21-8-14(10-23-24-11-14)9-22-13(16)20-7-6-18-2/h3-11H2,1-2H3
InChIKeyTZWPRONIHFOMBZ-UHFFFAOYSA-N
XLogP2.36
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate
CID 169294530
propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate
CID 130184556
6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
5-(2-methoxyethoxycarbonyloxy)pentyl 2-methoxyethyl carbonate
CID 91693764
butyl 3-methoxypropyl carbonate
CID 87247582
3-(2-methoxyethoxy)propyl 2-methoxyethyl carbonate
CID 87247503
butyl 2-methoxyethyl carbonate;hydrochloride
CID 169424294
ethyl 3-(2-methoxyethoxy)propyl carbonate
CID 87247585
methane;4-methoxybutyl acetate
CID 160669604
2-(3-methoxypropoxy)ethyl 1-aminocyclopropane-1-carboxylate
CID 103178488
3-methoxypropyl acetate;propan-2-one;yttrium
CID 58402462
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate?
The IUPAC name of [4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate (CID 170107889) is [4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate.
What is the SMILES notation for [4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate?
The canonical SMILES for [4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate is COCCCOC(=O)OCC1(COC(=O)OCCOC)CSSC1.
What is the InChIKey of [4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate?
The InChIKey is TZWPRONIHFOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O8S2/c1-17-4-3-5-19-12(15)21-8-14(10-23-24-11-14)9-22-13(16)20-7-6-18-2/h3-11H2,1-2H3.
What are the key properties of [4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate?
[4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate has a molecular weight of 384.47 g/mol, XLogP of 2.36, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate is sourced from PubChem (CID 170107889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).