butyl 2-butoxy-2,2-bis(sulfanyl)acetate

C10H20O3S2 — CID 141383867

IUPACbutyl 2-butoxy-2,2-bis(sulfanyl)acetate
SMILESCCCCOC(=O)C(S)(S)OCCCC
InChIInChI=1S/C10H20O3S2/c1-3-5-7-12-9(11)10(14,15)13-8-6-4-2/h14-15H,3-8H2,1-2H3
InChIKeyRSKMPGOGHQYSRD-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.66
Rot. Bonds8

About butyl 2-butoxy-2,2-bis(sulfanyl)acetate

butyl 2-butoxy-2,2-bis(sulfanyl)acetate (PubChem CID 141383867) has the molecular formula C10H20O3S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is butyl 2-butoxy-2,2-bis(sulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2-butoxy-2,2-bis(sulfanyl)acetate
PubChem CID141383867
Molecular FormulaC10H20O3S2
Molecular Weight252.40 g/mol
Exact Mass252.09
IUPAC Namebutyl 2-butoxy-2,2-bis(sulfanyl)acetate
SMILESCCCCOC(=O)C(S)(S)OCCCC
InChIInChI=1S/C10H20O3S2/c1-3-5-7-12-9(11)10(14,15)13-8-6-4-2/h14-15H,3-8H2,1-2H3
InChIKeyRSKMPGOGHQYSRD-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
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 2,2,2-tris(sulfanyl)acetate
CID 118063051
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
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972

Frequently Asked Questions

What is the IUPAC name of butyl 2-butoxy-2,2-bis(sulfanyl)acetate?
The IUPAC name of butyl 2-butoxy-2,2-bis(sulfanyl)acetate (CID 141383867) is butyl 2-butoxy-2,2-bis(sulfanyl)acetate.
What is the SMILES notation for butyl 2-butoxy-2,2-bis(sulfanyl)acetate?
The canonical SMILES for butyl 2-butoxy-2,2-bis(sulfanyl)acetate is CCCCOC(=O)C(S)(S)OCCCC.
What is the InChIKey of butyl 2-butoxy-2,2-bis(sulfanyl)acetate?
The InChIKey is RSKMPGOGHQYSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S2/c1-3-5-7-12-9(11)10(14,15)13-8-6-4-2/h14-15H,3-8H2,1-2H3.
What are the key properties of butyl 2-butoxy-2,2-bis(sulfanyl)acetate?
butyl 2-butoxy-2,2-bis(sulfanyl)acetate has a molecular weight of 252.40 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butoxy-2,2-bis(sulfanyl)acetate is sourced from PubChem (CID 141383867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).