S-propyl 3-propylsulfonylpropanethioate

C9H18O3S2 — CID 56635102

IUPACS-propyl 3-propylsulfonylpropanethioate
SMILESCCCSC(=O)CCS(=O)(=O)CCC
InChIInChI=1S/C9H18O3S2/c1-3-6-13-9(10)5-8-14(11,12)7-4-2/h3-8H2,1-2H3
InChIKeyHKGSQAAPESVUOP-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.87
Rot. Bonds7

About S-propyl 3-propylsulfonylpropanethioate

S-propyl 3-propylsulfonylpropanethioate (PubChem CID 56635102) has the molecular formula C9H18O3S2 and a molecular weight of 238.37 g/mol. Its IUPAC name is S-propyl 3-propylsulfonylpropanethioate.

Molecular Properties

Compound NameS-propyl 3-propylsulfonylpropanethioate
PubChem CID56635102
Molecular FormulaC9H18O3S2
Molecular Weight238.37 g/mol
Exact Mass238.07
IUPAC NameS-propyl 3-propylsulfonylpropanethioate
SMILESCCCSC(=O)CCS(=O)(=O)CCC
InChIInChI=1S/C9H18O3S2/c1-3-6-13-9(10)5-8-14(11,12)7-4-2/h3-8H2,1-2H3
InChIKeyHKGSQAAPESVUOP-UHFFFAOYSA-N
XLogP1.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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-propyl 3-propylsulfonylpropanethioate?
The IUPAC name of S-propyl 3-propylsulfonylpropanethioate (CID 56635102) is S-propyl 3-propylsulfonylpropanethioate.
What is the SMILES notation for S-propyl 3-propylsulfonylpropanethioate?
The canonical SMILES for S-propyl 3-propylsulfonylpropanethioate is CCCSC(=O)CCS(=O)(=O)CCC.
What is the InChIKey of S-propyl 3-propylsulfonylpropanethioate?
The InChIKey is HKGSQAAPESVUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S2/c1-3-6-13-9(10)5-8-14(11,12)7-4-2/h3-8H2,1-2H3.
What are the key properties of S-propyl 3-propylsulfonylpropanethioate?
S-propyl 3-propylsulfonylpropanethioate has a molecular weight of 238.37 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 3-propylsulfonylpropanethioate is sourced from PubChem (CID 56635102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).