butyl 2,2,2-tris(sulfanyl)acetate

C6H12O2S3 — CID 118063051

IUPACbutyl 2,2,2-tris(sulfanyl)acetate
SMILESCCCCOC(=O)C(S)(S)S
InChIInChI=1S/C6H12O2S3/c1-2-3-4-8-5(7)6(9,10)11/h9-11H,2-4H2,1H3
InChIKeyQSEIDYLBWGWHJP-UHFFFAOYSA-N
MW212.36 g/mol
LogP1.77
Rot. Bonds4

About butyl 2,2,2-tris(sulfanyl)acetate

butyl 2,2,2-tris(sulfanyl)acetate (PubChem CID 118063051) has the molecular formula C6H12O2S3 and a molecular weight of 212.36 g/mol. Its IUPAC name is butyl 2,2,2-tris(sulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2,2,2-tris(sulfanyl)acetate
PubChem CID118063051
Molecular FormulaC6H12O2S3
Molecular Weight212.36 g/mol
Exact Mass212.00
IUPAC Namebutyl 2,2,2-tris(sulfanyl)acetate
SMILESCCCCOC(=O)C(S)(S)S
InChIInChI=1S/C6H12O2S3/c1-2-3-4-8-5(7)6(9,10)11/h9-11H,2-4H2,1H3
InChIKeyQSEIDYLBWGWHJP-UHFFFAOYSA-N
XLogP1.77
TPSA26.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-butoxy-2,2-bis(sulfanyl)acetate
CID 141383867
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
butyl 2-iodo-2-methylpropanoate
CID 87865989
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
CID 175015726
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
azane;butyl 2,2-diethylbutanoate;N,N-dimethylmethanamine
CID 174553144
butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 141213420

Frequently Asked Questions

What is the IUPAC name of butyl 2,2,2-tris(sulfanyl)acetate?
The IUPAC name of butyl 2,2,2-tris(sulfanyl)acetate (CID 118063051) is butyl 2,2,2-tris(sulfanyl)acetate.
What is the SMILES notation for butyl 2,2,2-tris(sulfanyl)acetate?
The canonical SMILES for butyl 2,2,2-tris(sulfanyl)acetate is CCCCOC(=O)C(S)(S)S.
What is the InChIKey of butyl 2,2,2-tris(sulfanyl)acetate?
The InChIKey is QSEIDYLBWGWHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S3/c1-2-3-4-8-5(7)6(9,10)11/h9-11H,2-4H2,1H3.
What are the key properties of butyl 2,2,2-tris(sulfanyl)acetate?
butyl 2,2,2-tris(sulfanyl)acetate has a molecular weight of 212.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,2-tris(sulfanyl)acetate is sourced from PubChem (CID 118063051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).