4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate

C14H23O4S2- — CID 71443212

IUPAC4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate
SMILESCCOC(=O)C(CC)(CCC(=O)[O-])CC1SCCCS1
InChIInChI=1S/C14H24O4S2/c1-3-14(7-6-11(15)16,13(17)18-4-2)10-12-19-8-5-9-20-12/h12H,3-10H2,1-2H3,(H,15,16)/p-1
InChIKeyZCWRYQWWKXBEEY-UHFFFAOYSA-M
MW319.47 g/mol
LogP2.06
Rot. Bonds8

About 4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate

4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate (PubChem CID 71443212) has the molecular formula C14H23O4S2- and a molecular weight of 319.47 g/mol. Its IUPAC name is 4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate.

Molecular Properties

Compound Name4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate
PubChem CID71443212
Molecular FormulaC14H23O4S2-
Molecular Weight319.47 g/mol
Exact Mass319.10
IUPAC Name4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate
SMILESCCOC(=O)C(CC)(CCC(=O)[O-])CC1SCCCS1
InChIInChI=1S/C14H24O4S2/c1-3-14(7-6-11(15)16,13(17)18-4-2)10-12-19-8-5-9-20-12/h12H,3-10H2,1-2H3,(H,15,16)/p-1
InChIKeyZCWRYQWWKXBEEY-UHFFFAOYSA-M
XLogP2.06
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate?
The IUPAC name of 4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate (CID 71443212) is 4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate.
What is the SMILES notation for 4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate?
The canonical SMILES for 4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate is CCOC(=O)C(CC)(CCC(=O)[O-])CC1SCCCS1.
What is the InChIKey of 4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate?
The InChIKey is ZCWRYQWWKXBEEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24O4S2/c1-3-14(7-6-11(15)16,13(17)18-4-2)10-12-19-8-5-9-20-12/h12H,3-10H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate?
4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate has a molecular weight of 319.47 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-ylmethyl)-4-ethoxycarbonylhexanoate is sourced from PubChem (CID 71443212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).