(3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone

C15H20O3S2 — CID 103344886

IUPAC(3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone
SMILESCOc1cc(OC)cc(C(=O)C2CSC(C)C(C)S2)c1
InChIInChI=1S/C15H20O3S2/c1-9-10(2)20-14(8-19-9)15(16)11-5-12(17-3)7-13(6-11)18-4/h5-7,9-10,14H,8H2,1-4H3
InChIKeyDMTNHAPQCCBPKC-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.51
Rot. Bonds4

About (3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone

(3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone (PubChem CID 103344886) has the molecular formula C15H20O3S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone
PubChem CID103344886
Molecular FormulaC15H20O3S2
Molecular Weight312.46 g/mol
Exact Mass312.09
IUPAC Name(3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone
SMILESCOc1cc(OC)cc(C(=O)C2CSC(C)C(C)S2)c1
InChIInChI=1S/C15H20O3S2/c1-9-10(2)20-14(8-19-9)15(16)11-5-12(17-3)7-13(6-11)18-4/h5-7,9-10,14H,8H2,1-4H3
InChIKeyDMTNHAPQCCBPKC-UHFFFAOYSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone (CID 103344886) is (3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone is COc1cc(OC)cc(C(=O)C2CSC(C)C(C)S2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
The InChIKey is DMTNHAPQCCBPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S2/c1-9-10(2)20-14(8-19-9)15(16)11-5-12(17-3)7-13(6-11)18-4/h5-7,9-10,14H,8H2,1-4H3.
What are the key properties of (3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
(3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone has a molecular weight of 312.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 103344886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).