6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid

C12H20O3S — CID 87854081

IUPAC6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid
SMILESCCC(=S)CC1(C(=O)O)CCCC(C)(C)O1
InChIInChI=1S/C12H20O3S/c1-4-9(16)8-12(10(13)14)7-5-6-11(2,3)15-12/h4-8H2,1-3H3,(H,13,14)
InChIKeyUQNDLCMIXHBOJE-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.96
Rot. Bonds4

About 6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid

6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid (PubChem CID 87854081) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid
PubChem CID87854081
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid
SMILESCCC(=S)CC1(C(=O)O)CCCC(C)(C)O1
InChIInChI=1S/C12H20O3S/c1-4-9(16)8-12(10(13)14)7-5-6-11(2,3)15-12/h4-8H2,1-3H3,(H,13,14)
InChIKeyUQNDLCMIXHBOJE-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid?
The IUPAC name of 6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid (CID 87854081) is 6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid is CCC(=S)CC1(C(=O)O)CCCC(C)(C)O1.
What is the InChIKey of 6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid?
The InChIKey is UQNDLCMIXHBOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-4-9(16)8-12(10(13)14)7-5-6-11(2,3)15-12/h4-8H2,1-3H3,(H,13,14).
What are the key properties of 6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid?
6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid has a molecular weight of 244.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(2-sulfanylidenebutyl)oxane-2-carboxylic acid is sourced from PubChem (CID 87854081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).