S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate

C9H18O3S2 — CID 20544817

IUPACS-propan-2-yl 3-propan-2-ylsulfonylpropanethioate
SMILESCC(C)SC(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C9H18O3S2/c1-7(2)13-9(10)5-6-14(11,12)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyCYYOHWONOFJBLT-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.87
Rot. Bonds5

About S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate

S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate (PubChem CID 20544817) has the molecular formula C9H18O3S2 and a molecular weight of 238.37 g/mol. Its IUPAC name is S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate.

Molecular Properties

Compound NameS-propan-2-yl 3-propan-2-ylsulfonylpropanethioate
PubChem CID20544817
Molecular FormulaC9H18O3S2
Molecular Weight238.37 g/mol
Exact Mass238.07
IUPAC NameS-propan-2-yl 3-propan-2-ylsulfonylpropanethioate
SMILESCC(C)SC(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C9H18O3S2/c1-7(2)13-9(10)5-6-14(11,12)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyCYYOHWONOFJBLT-UHFFFAOYSA-N
XLogP1.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.87
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-propan-2-yl 3-propan-2-ylsulfonylpropanethioate?
The IUPAC name of S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate (CID 20544817) is S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate.
What is the SMILES notation for S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate?
The canonical SMILES for S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate is CC(C)SC(=O)CCS(=O)(=O)C(C)C.
What is the InChIKey of S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate?
The InChIKey is CYYOHWONOFJBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S2/c1-7(2)13-9(10)5-6-14(11,12)8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate?
S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate has a molecular weight of 238.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 3-propan-2-ylsulfonylpropanethioate is sourced from PubChem (CID 20544817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).