S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate

C11H22O3S2 — CID 56608876

IUPACS-butan-2-yl 3-butan-2-ylsulfonylpropanethioate
SMILESCCC(C)SC(=O)CCS(=O)(=O)C(C)CC
InChIInChI=1S/C11H22O3S2/c1-5-9(3)15-11(12)7-8-16(13,14)10(4)6-2/h9-10H,5-8H2,1-4H3
InChIKeyHDOSXTMVRPLRLB-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.65
Rot. Bonds7

About S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate

S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate (PubChem CID 56608876) has the molecular formula C11H22O3S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate.

Molecular Properties

Compound NameS-butan-2-yl 3-butan-2-ylsulfonylpropanethioate
PubChem CID56608876
Molecular FormulaC11H22O3S2
Molecular Weight266.43 g/mol
Exact Mass266.10
IUPAC NameS-butan-2-yl 3-butan-2-ylsulfonylpropanethioate
SMILESCCC(C)SC(=O)CCS(=O)(=O)C(C)CC
InChIInChI=1S/C11H22O3S2/c1-5-9(3)15-11(12)7-8-16(13,14)10(4)6-2/h9-10H,5-8H2,1-4H3
InChIKeyHDOSXTMVRPLRLB-UHFFFAOYSA-N
XLogP2.65
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate?
The IUPAC name of S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate (CID 56608876) is S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate.
What is the SMILES notation for S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate?
The canonical SMILES for S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate is CCC(C)SC(=O)CCS(=O)(=O)C(C)CC.
What is the InChIKey of S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate?
The InChIKey is HDOSXTMVRPLRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S2/c1-5-9(3)15-11(12)7-8-16(13,14)10(4)6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate?
S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate has a molecular weight of 266.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-butan-2-yl 3-butan-2-ylsulfonylpropanethioate is sourced from PubChem (CID 56608876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).