S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate

C9H18O2S2 — CID 118964729

IUPACS-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate
SMILESCCC(=O)SCC(C)(C)OCCS
InChIInChI=1S/C9H18O2S2/c1-4-8(10)13-7-9(2,3)11-5-6-12/h12H,4-7H2,1-3H3
InChIKeyDLGMKIXGKBIXJP-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.38
Rot. Bonds6

About S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate

S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate (PubChem CID 118964729) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate.

Molecular Properties

Compound NameS-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate
PubChem CID118964729
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC NameS-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate
SMILESCCC(=O)SCC(C)(C)OCCS
InChIInChI=1S/C9H18O2S2/c1-4-8(10)13-7-9(2,3)11-5-6-12/h12H,4-7H2,1-3H3
InChIKeyDLGMKIXGKBIXJP-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate?
The IUPAC name of S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate (CID 118964729) is S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate.
What is the SMILES notation for S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate?
The canonical SMILES for S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate is CCC(=O)SCC(C)(C)OCCS.
What is the InChIKey of S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate?
The InChIKey is DLGMKIXGKBIXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-4-8(10)13-7-9(2,3)11-5-6-12/h12H,4-7H2,1-3H3.
What are the key properties of S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate?
S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate has a molecular weight of 222.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate is sourced from PubChem (CID 118964729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).