2,3,3,4-tetrabutylthiane-2-carboxylic acid

C22H42O2S — CID 151939971

IUPAC2,3,3,4-tetrabutylthiane-2-carboxylic acid
SMILESCCCCC1CCSC(CCCC)(C(=O)O)C1(CCCC)CCCC
InChIInChI=1S/C22H42O2S/c1-5-9-13-19-14-18-25-22(20(23)24,17-12-8-4)21(19,15-10-6-2)16-11-7-3/h19H,5-18H2,1-4H3,(H,23,24)
InChIKeyTULKNYKBYAAPBN-UHFFFAOYSA-N
MW370.64 g/mol
LogP7.31
Rot. Bonds13

About 2,3,3,4-tetrabutylthiane-2-carboxylic acid

2,3,3,4-tetrabutylthiane-2-carboxylic acid (PubChem CID 151939971) has the molecular formula C22H42O2S and a molecular weight of 370.64 g/mol. Its IUPAC name is 2,3,3,4-tetrabutylthiane-2-carboxylic acid.

Molecular Properties

Compound Name2,3,3,4-tetrabutylthiane-2-carboxylic acid
PubChem CID151939971
Molecular FormulaC22H42O2S
Molecular Weight370.64 g/mol
Exact Mass370.29
IUPAC Name2,3,3,4-tetrabutylthiane-2-carboxylic acid
SMILESCCCCC1CCSC(CCCC)(C(=O)O)C1(CCCC)CCCC
InChIInChI=1S/C22H42O2S/c1-5-9-13-19-14-18-25-22(20(23)24,17-12-8-4)21(19,15-10-6-2)16-11-7-3/h19H,5-18H2,1-4H3,(H,23,24)
InChIKeyTULKNYKBYAAPBN-UHFFFAOYSA-N
XLogP7.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.64
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4-tetrabutylthiane-2-carboxylic acid?
The IUPAC name of 2,3,3,4-tetrabutylthiane-2-carboxylic acid (CID 151939971) is 2,3,3,4-tetrabutylthiane-2-carboxylic acid.
What is the SMILES notation for 2,3,3,4-tetrabutylthiane-2-carboxylic acid?
The canonical SMILES for 2,3,3,4-tetrabutylthiane-2-carboxylic acid is CCCCC1CCSC(CCCC)(C(=O)O)C1(CCCC)CCCC.
What is the InChIKey of 2,3,3,4-tetrabutylthiane-2-carboxylic acid?
The InChIKey is TULKNYKBYAAPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2S/c1-5-9-13-19-14-18-25-22(20(23)24,17-12-8-4)21(19,15-10-6-2)16-11-7-3/h19H,5-18H2,1-4H3,(H,23,24).
What are the key properties of 2,3,3,4-tetrabutylthiane-2-carboxylic acid?
2,3,3,4-tetrabutylthiane-2-carboxylic acid has a molecular weight of 370.64 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4-tetrabutylthiane-2-carboxylic acid is sourced from PubChem (CID 151939971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).