S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane

C21H34O3S — CID 144579884

IUPACS-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane
SMILESCC.CCCCSC(=O)c1ccc(C2OCC(CC)(CC)CO2)cc1
InChIInChI=1S/C19H28O3S.C2H6/c1-4-7-12-23-17(20)15-8-10-16(11-9-15)18-21-13-19(5-2,6-3)14-22-18;1-2/h8-11,18H,4-7,12-14H2,1-3H3;1-2H3
InChIKeyMZPGKKZDFIAWIP-UHFFFAOYSA-N
MW366.57 g/mol
LogP6.24
Rot. Bonds7

About S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane

S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane (PubChem CID 144579884) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane.

Molecular Properties

Compound NameS-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane
PubChem CID144579884
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC NameS-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane
SMILESCC.CCCCSC(=O)c1ccc(C2OCC(CC)(CC)CO2)cc1
InChIInChI=1S/C19H28O3S.C2H6/c1-4-7-12-23-17(20)15-8-10-16(11-9-15)18-21-13-19(5-2,6-3)14-22-18;1-2/h8-11,18H,4-7,12-14H2,1-3H3;1-2H3
InChIKeyMZPGKKZDFIAWIP-UHFFFAOYSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane?
The IUPAC name of S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane (CID 144579884) is S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane.
What is the SMILES notation for S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane?
The canonical SMILES for S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane is CC.CCCCSC(=O)c1ccc(C2OCC(CC)(CC)CO2)cc1.
What is the InChIKey of S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane?
The InChIKey is MZPGKKZDFIAWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3S.C2H6/c1-4-7-12-23-17(20)15-8-10-16(11-9-15)18-21-13-19(5-2,6-3)14-22-18;1-2/h8-11,18H,4-7,12-14H2,1-3H3;1-2H3.
What are the key properties of S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane?
S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane has a molecular weight of 366.57 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane is sourced from PubChem (CID 144579884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).