3-butylthiane-4-carboxylic acid

C10H18O2S — CID 84776980

IUPAC3-butylthiane-4-carboxylic acid
SMILESCCCCC1CSCCC1C(=O)O
InChIInChI=1S/C10H18O2S/c1-2-3-4-8-7-13-6-5-9(8)10(11)12/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeySRHJAMRKFHSLEG-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.63
Rot. Bonds4

About 3-butylthiane-4-carboxylic acid

3-butylthiane-4-carboxylic acid (PubChem CID 84776980) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-butylthiane-4-carboxylic acid.

Molecular Properties

Compound Name3-butylthiane-4-carboxylic acid
PubChem CID84776980
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-butylthiane-4-carboxylic acid
SMILESCCCCC1CSCCC1C(=O)O
InChIInChI=1S/C10H18O2S/c1-2-3-4-8-7-13-6-5-9(8)10(11)12/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeySRHJAMRKFHSLEG-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butylthian-3-amine
CID 84766556
3-sulfanylthiane-4-carboxylic acid
CID 139880190
4-butylthiolan-3-ol
CID 83190040
4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid
CID 81021082
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021000
(3S,4S)-3-propylthian-4-ol
CID 101042409
2-(3-ethoxypropyl)cyclobutane-1-carboxylic acid
CID 81009121
disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride
CID 175118438
4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid
CID 66253306
2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
CID 22816193
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638

Frequently Asked Questions

What is the IUPAC name of 3-butylthiane-4-carboxylic acid?
The IUPAC name of 3-butylthiane-4-carboxylic acid (CID 84776980) is 3-butylthiane-4-carboxylic acid.
What is the SMILES notation for 3-butylthiane-4-carboxylic acid?
The canonical SMILES for 3-butylthiane-4-carboxylic acid is CCCCC1CSCCC1C(=O)O.
What is the InChIKey of 3-butylthiane-4-carboxylic acid?
The InChIKey is SRHJAMRKFHSLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-3-4-8-7-13-6-5-9(8)10(11)12/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-butylthiane-4-carboxylic acid?
3-butylthiane-4-carboxylic acid has a molecular weight of 202.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylthiane-4-carboxylic acid is sourced from PubChem (CID 84776980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).