O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate

C8H12O2S3 — CID 11791208

IUPACO-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate
SMILESCC(C)OC(=S)SC1CCSC1=O
InChIInChI=1S/C8H12O2S3/c1-5(2)10-8(11)13-6-3-4-12-7(6)9/h5-6H,3-4H2,1-2H3
InChIKeyBMIFIXVPPSMKAG-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.46
Rot. Bonds2

About O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate

O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate (PubChem CID 11791208) has the molecular formula C8H12O2S3 and a molecular weight of 236.38 g/mol. Its IUPAC name is O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate
PubChem CID11791208
Molecular FormulaC8H12O2S3
Molecular Weight236.38 g/mol
Exact Mass236.00
IUPAC NameO-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate
SMILESCC(C)OC(=S)SC1CCSC1=O
InChIInChI=1S/C8H12O2S3/c1-5(2)10-8(11)13-6-3-4-12-7(6)9/h5-6H,3-4H2,1-2H3
InChIKeyBMIFIXVPPSMKAG-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.46
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-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate?
The IUPAC name of O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate (CID 11791208) is O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate is CC(C)OC(=S)SC1CCSC1=O.
What is the InChIKey of O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate?
The InChIKey is BMIFIXVPPSMKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S3/c1-5(2)10-8(11)13-6-3-4-12-7(6)9/h5-6H,3-4H2,1-2H3.
What are the key properties of O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate?
O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate has a molecular weight of 236.38 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl (2-oxothiolan-3-yl)sulfanylmethanethioate is sourced from PubChem (CID 11791208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).