O-butan-2-yl 3-butylsulfonylpropanethioate

C11H22O3S2 — CID 20544809

IUPACO-butan-2-yl 3-butylsulfonylpropanethioate
SMILESCCCCS(=O)(=O)CCC(=S)OC(C)CC
InChIInChI=1S/C11H22O3S2/c1-4-6-8-16(12,13)9-7-11(15)14-10(3)5-2/h10H,4-9H2,1-3H3
InChIKeyIUMYKKYVOIZNKJ-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.73
Rot. Bonds8

About O-butan-2-yl 3-butylsulfonylpropanethioate

O-butan-2-yl 3-butylsulfonylpropanethioate (PubChem CID 20544809) has the molecular formula C11H22O3S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is O-butan-2-yl 3-butylsulfonylpropanethioate.

Molecular Properties

Compound NameO-butan-2-yl 3-butylsulfonylpropanethioate
PubChem CID20544809
Molecular FormulaC11H22O3S2
Molecular Weight266.43 g/mol
Exact Mass266.10
IUPAC NameO-butan-2-yl 3-butylsulfonylpropanethioate
SMILESCCCCS(=O)(=O)CCC(=S)OC(C)CC
InChIInChI=1S/C11H22O3S2/c1-4-6-8-16(12,13)9-7-11(15)14-10(3)5-2/h10H,4-9H2,1-3H3
InChIKeyIUMYKKYVOIZNKJ-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 350450
CID 350450
CID 2831209
CID 2831209
CID 13087304
CID 13087304
CID 5302369
CID 5302369
CID 51404449
CID 51404449
CID 14224805
CID 14224805
CID 316147
CID 316147
CID 3783244
CID 3783244
CID 15864750
CID 15864750
CID 20482281
CID 20482281
CID 20544805
CID 20544805
CID 20634299
CID 20634299

Frequently Asked Questions

What is the IUPAC name of O-butan-2-yl 3-butylsulfonylpropanethioate?
The IUPAC name of O-butan-2-yl 3-butylsulfonylpropanethioate (CID 20544809) is O-butan-2-yl 3-butylsulfonylpropanethioate.
What is the SMILES notation for O-butan-2-yl 3-butylsulfonylpropanethioate?
The canonical SMILES for O-butan-2-yl 3-butylsulfonylpropanethioate is CCCCS(=O)(=O)CCC(=S)OC(C)CC.
What is the InChIKey of O-butan-2-yl 3-butylsulfonylpropanethioate?
The InChIKey is IUMYKKYVOIZNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S2/c1-4-6-8-16(12,13)9-7-11(15)14-10(3)5-2/h10H,4-9H2,1-3H3.
What are the key properties of O-butan-2-yl 3-butylsulfonylpropanethioate?
O-butan-2-yl 3-butylsulfonylpropanethioate has a molecular weight of 266.43 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-butan-2-yl 3-butylsulfonylpropanethioate is sourced from PubChem (CID 20544809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).