3-propan-2-ylsulfinylpropanethioic S-acid

C6H12O2S2 — CID 88749489

IUPAC3-propan-2-ylsulfinylpropanethioic S-acid
SMILESCC(C)S(=O)CCC(=O)S
InChIInChI=1S/C6H12O2S2/c1-5(2)10(8)4-3-6(7)9/h5H,3-4H2,1-2H3,(H,7,9)
InChIKeyHAKQINIZXKBNAO-UHFFFAOYSA-N
MW180.29 g/mol
LogP0.99
Rot. Bonds4

About 3-propan-2-ylsulfinylpropanethioic S-acid

3-propan-2-ylsulfinylpropanethioic S-acid (PubChem CID 88749489) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-propan-2-ylsulfinylpropanethioic S-acid.

Molecular Properties

Compound Name3-propan-2-ylsulfinylpropanethioic S-acid
PubChem CID88749489
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name3-propan-2-ylsulfinylpropanethioic S-acid
SMILESCC(C)S(=O)CCC(=O)S
InChIInChI=1S/C6H12O2S2/c1-5(2)10(8)4-3-6(7)9/h5H,3-4H2,1-2H3,(H,7,9)
InChIKeyHAKQINIZXKBNAO-UHFFFAOYSA-N
XLogP0.99
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-propylsulfinylpropanethioic S-acid
CID 20544814
N-(3-aminopropyl)-N-methyl-3-propan-2-ylsulfinylpropanamide
CID 81329073
2-(2-chloroethylsulfinyl)propane
CID 55302794
propan-2-ylsulfinylmethanethiol
CID 146656946
N,N-dimethyl-2-propan-2-ylsulfinylethanamine
CID 123112524
1-[(S)-propan-2-ylsulfinyl]decane
CID 10955441
propan-2-ylsulfinylmethanesulfinic acid
CID 89072296
11-methyldodecanethioic S-acid
CID 172636050
3-(1-cyanoethylsulfinyl)propanamide
CID 131227711
ethane;2-ethylsulfinylpropane
CID 90763779
N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide
CID 61287045
1-propan-2-ylsulfanyl-3-propan-2-ylsulfinylpropane
CID 102006897

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfinylpropanethioic S-acid?
The IUPAC name of 3-propan-2-ylsulfinylpropanethioic S-acid (CID 88749489) is 3-propan-2-ylsulfinylpropanethioic S-acid.
What is the SMILES notation for 3-propan-2-ylsulfinylpropanethioic S-acid?
The canonical SMILES for 3-propan-2-ylsulfinylpropanethioic S-acid is CC(C)S(=O)CCC(=O)S.
What is the InChIKey of 3-propan-2-ylsulfinylpropanethioic S-acid?
The InChIKey is HAKQINIZXKBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S2/c1-5(2)10(8)4-3-6(7)9/h5H,3-4H2,1-2H3,(H,7,9).
What are the key properties of 3-propan-2-ylsulfinylpropanethioic S-acid?
3-propan-2-ylsulfinylpropanethioic S-acid has a molecular weight of 180.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfinylpropanethioic S-acid is sourced from PubChem (CID 88749489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).