S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate

C8H13NO3S2 — CID 3850874

IUPACS-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate
SMILESCC(C)NC(=O)SC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H13NO3S2/c1-6(2)9-8(10)13-7-3-4-14(11,12)5-7/h3-4,6-7H,5H2,1-2H3,(H,9,10)
InChIKeyPAVIMXQVFLZGEE-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.15
Rot. Bonds2

About S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate

S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate (PubChem CID 3850874) has the molecular formula C8H13NO3S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameS-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate
PubChem CID3850874
Molecular FormulaC8H13NO3S2
Molecular Weight235.33 g/mol
Exact Mass235.03
IUPAC NameS-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate
SMILESCC(C)NC(=O)SC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H13NO3S2/c1-6(2)9-8(10)13-7-3-4-14(11,12)5-7/h3-4,6-7H,5H2,1-2H3,(H,9,10)
InChIKeyPAVIMXQVFLZGEE-UHFFFAOYSA-N
XLogP1.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
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-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate?
The IUPAC name of S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate (CID 3850874) is S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate.
What is the SMILES notation for S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate?
The canonical SMILES for S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate is CC(C)NC(=O)SC1C=CS(=O)(=O)C1.
What is the InChIKey of S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate?
The InChIKey is PAVIMXQVFLZGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S2/c1-6(2)9-8(10)13-7-3-4-14(11,12)5-7/h3-4,6-7H,5H2,1-2H3,(H,9,10).
What are the key properties of S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate?
S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate has a molecular weight of 235.33 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)] N-propan-2-ylcarbamothioate is sourced from PubChem (CID 3850874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).