2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate

C12H22O4S2 — CID 87758917

IUPAC2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
SMILESCCC(COC(=O)CC(C)S)OC(=O)CC(C)S
InChIInChI=1S/C12H22O4S2/c1-4-10(16-12(14)6-9(3)18)7-15-11(13)5-8(2)17/h8-10,17-18H,4-7H2,1-3H3
InChIKeyAZVHQWQAEKXMFV-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.27
Rot. Bonds8

About 2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate

2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate (PubChem CID 87758917) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
PubChem CID87758917
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
SMILESCCC(COC(=O)CC(C)S)OC(=O)CC(C)S
InChIInChI=1S/C12H22O4S2/c1-4-10(16-12(14)6-9(3)18)7-15-11(13)5-8(2)17/h8-10,17-18H,4-7H2,1-3H3
InChIKeyAZVHQWQAEKXMFV-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 18724217
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate
CID 87066127
1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87175182
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
CID 101281253
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
pentan-3-yl (3S)-3-hydroxypentanoate
CID 11116800
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
The IUPAC name of 2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate (CID 87758917) is 2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate.
What is the SMILES notation for 2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
The canonical SMILES for 2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate is CCC(COC(=O)CC(C)S)OC(=O)CC(C)S.
What is the InChIKey of 2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
The InChIKey is AZVHQWQAEKXMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-4-10(16-12(14)6-9(3)18)7-15-11(13)5-8(2)17/h8-10,17-18H,4-7H2,1-3H3.
What are the key properties of 2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate has a molecular weight of 294.44 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate is sourced from PubChem (CID 87758917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).