2,2-bis(hydroxymethyl)butanethioic S-acid

C6H12O3S — CID 139830400

IUPAC2,2-bis(hydroxymethyl)butanethioic S-acid
SMILESCCC(CO)(CO)C(=O)S
InChIInChI=1S/C6H12O3S/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
InChIKeyUHOFJELJMXEEHF-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.18
Rot. Bonds4

About 2,2-bis(hydroxymethyl)butanethioic S-acid

2,2-bis(hydroxymethyl)butanethioic S-acid (PubChem CID 139830400) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butanethioic S-acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butanethioic S-acid
PubChem CID139830400
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2,2-bis(hydroxymethyl)butanethioic S-acid
SMILESCCC(CO)(CO)C(=O)S
InChIInChI=1S/C6H12O3S/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
InChIKeyUHOFJELJMXEEHF-UHFFFAOYSA-N
XLogP-0.18
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one
CID 57130384
2,2-dioctylundecanethioic S-acid
CID 87743498
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid
CID 166709256
azane;2,2-diethylbutanoic acid
CID 173369262
3-hydroxypropyl 2,2-diethylbutanoate
CID 174412834
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
CID 91194575
2-[3-(hydroxymethyl)pentan-3-yl]guanidine
CID 62522330
heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane
CID 159422491
acetic acid;2,2-diethylbutanoic acid
CID 162011618
(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one
CID 148796201

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butanethioic S-acid?
The IUPAC name of 2,2-bis(hydroxymethyl)butanethioic S-acid (CID 139830400) is 2,2-bis(hydroxymethyl)butanethioic S-acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butanethioic S-acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)butanethioic S-acid is CCC(CO)(CO)C(=O)S.
What is the InChIKey of 2,2-bis(hydroxymethyl)butanethioic S-acid?
The InChIKey is UHOFJELJMXEEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10).
What are the key properties of 2,2-bis(hydroxymethyl)butanethioic S-acid?
2,2-bis(hydroxymethyl)butanethioic S-acid has a molecular weight of 164.23 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butanethioic S-acid is sourced from PubChem (CID 139830400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).