O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate

C10H16O2S3 — CID 135032876

IUPACO-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate
SMILESCC(C)(C)COC(=S)SC1CCSC1=O
InChIInChI=1S/C10H16O2S3/c1-10(2,3)6-12-9(13)15-7-4-5-14-8(7)11/h7H,4-6H2,1-3H3
InChIKeyQQUCLAUIPQJRSF-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.10
Rot. Bonds2

About O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate

O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate (PubChem CID 135032876) has the molecular formula C10H16O2S3 and a molecular weight of 264.44 g/mol. Its IUPAC name is O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate
PubChem CID135032876
Molecular FormulaC10H16O2S3
Molecular Weight264.44 g/mol
Exact Mass264.03
IUPAC NameO-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate
SMILESCC(C)(C)COC(=S)SC1CCSC1=O
InChIInChI=1S/C10H16O2S3/c1-10(2,3)6-12-9(13)15-7-4-5-14-8(7)11/h7H,4-6H2,1-3H3
InChIKeyQQUCLAUIPQJRSF-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate?
The IUPAC name of O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate (CID 135032876) is O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate.
What is the SMILES notation for O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate?
The canonical SMILES for O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate is CC(C)(C)COC(=S)SC1CCSC1=O.
What is the InChIKey of O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate?
The InChIKey is QQUCLAUIPQJRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S3/c1-10(2,3)6-12-9(13)15-7-4-5-14-8(7)11/h7H,4-6H2,1-3H3.
What are the key properties of O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate?
O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate has a molecular weight of 264.44 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate is sourced from PubChem (CID 135032876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).