butyl 2-butyl-2-(sulfanylmethyl)hexanoate

C15H30O2S — CID 175260978

IUPACbutyl 2-butyl-2-(sulfanylmethyl)hexanoate
SMILESCCCCOC(=O)C(CS)(CCCC)CCCC
InChIInChI=1S/C15H30O2S/c1-4-7-10-15(13-18,11-8-5-2)14(16)17-12-9-6-3/h18H,4-13H2,1-3H3
InChIKeyNDDLJXFQBRBQQA-UHFFFAOYSA-N
MW274.47 g/mol
LogP4.63
Rot. Bonds11

About butyl 2-butyl-2-(sulfanylmethyl)hexanoate

butyl 2-butyl-2-(sulfanylmethyl)hexanoate (PubChem CID 175260978) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is butyl 2-butyl-2-(sulfanylmethyl)hexanoate.

Molecular Properties

Compound Namebutyl 2-butyl-2-(sulfanylmethyl)hexanoate
PubChem CID175260978
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC Namebutyl 2-butyl-2-(sulfanylmethyl)hexanoate
SMILESCCCCOC(=O)C(CS)(CCCC)CCCC
InChIInChI=1S/C15H30O2S/c1-4-7-10-15(13-18,11-8-5-2)14(16)17-12-9-6-3/h18H,4-13H2,1-3H3
InChIKeyNDDLJXFQBRBQQA-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
azane;butyl 2,2-diethylbutanoate;N,N-dimethylmethanamine
CID 174553144
butyl 2-benzyl-2-butylhexanoate
CID 57035745
dibutyl 2,2-dioctylhexanedioate
CID 175019824
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
3-hydroxypropyl 2,2-diethylbutanoate
CID 174412834

Frequently Asked Questions

What is the IUPAC name of butyl 2-butyl-2-(sulfanylmethyl)hexanoate?
The IUPAC name of butyl 2-butyl-2-(sulfanylmethyl)hexanoate (CID 175260978) is butyl 2-butyl-2-(sulfanylmethyl)hexanoate.
What is the SMILES notation for butyl 2-butyl-2-(sulfanylmethyl)hexanoate?
The canonical SMILES for butyl 2-butyl-2-(sulfanylmethyl)hexanoate is CCCCOC(=O)C(CS)(CCCC)CCCC.
What is the InChIKey of butyl 2-butyl-2-(sulfanylmethyl)hexanoate?
The InChIKey is NDDLJXFQBRBQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S/c1-4-7-10-15(13-18,11-8-5-2)14(16)17-12-9-6-3/h18H,4-13H2,1-3H3.
What are the key properties of butyl 2-butyl-2-(sulfanylmethyl)hexanoate?
butyl 2-butyl-2-(sulfanylmethyl)hexanoate has a molecular weight of 274.47 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butyl-2-(sulfanylmethyl)hexanoate is sourced from PubChem (CID 175260978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).