2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate

C19H26O4S2 — CID 51031225

IUPAC2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCC1(C)Oc2ccc(CCOC(=O)CCCCC3CCSS3)cc2O1
InChIInChI=1S/C19H26O4S2/c1-19(2)22-16-8-7-14(13-17(16)23-19)9-11-21-18(20)6-4-3-5-15-10-12-24-25-15/h7-8,13,15H,3-6,9-12H2,1-2H3
InChIKeyGQRBQNVRGQXZFP-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.99
Rot. Bonds8

About 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate

2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 51031225) has the molecular formula C19H26O4S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID51031225
Molecular FormulaC19H26O4S2
Molecular Weight382.55 g/mol
Exact Mass382.13
IUPAC Name2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCC1(C)Oc2ccc(CCOC(=O)CCCCC3CCSS3)cc2O1
InChIInChI=1S/C19H26O4S2/c1-19(2)22-16-8-7-14(13-17(16)23-19)9-11-21-18(20)6-4-3-5-15-10-12-24-25-15/h7-8,13,15H,3-6,9-12H2,1-2H3
InChIKeyGQRBQNVRGQXZFP-UHFFFAOYSA-N
XLogP4.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate (CID 51031225) is 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate is CC1(C)Oc2ccc(CCOC(=O)CCCCC3CCSS3)cc2O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is GQRBQNVRGQXZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4S2/c1-19(2)22-16-8-7-14(13-17(16)23-19)9-11-21-18(20)6-4-3-5-15-10-12-24-25-15/h7-8,13,15H,3-6,9-12H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate?
2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 382.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 51031225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).