S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate

C9H15NO3S2 — CID 12844440

IUPACS-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
SMILESCCCCSC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H15NO3S2/c1-2-3-5-14-9(11)10-8-4-6-15(12,13)7-8/h4,6,8H,2-3,5,7H2,1H3,(H,10,11)
InChIKeyNYZAVNWYGASYHW-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.54
Rot. Bonds4

About S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate

S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate (PubChem CID 12844440) has the molecular formula C9H15NO3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate.

Molecular Properties

Compound NameS-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
PubChem CID12844440
Molecular FormulaC9H15NO3S2
Molecular Weight249.36 g/mol
Exact Mass249.05
IUPAC NameS-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
SMILESCCCCSC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H15NO3S2/c1-2-3-5-14-9(11)10-8-4-6-15(12,13)7-8/h4,6,8H,2-3,5,7H2,1H3,(H,10,11)
InChIKeyNYZAVNWYGASYHW-UHFFFAOYSA-N
XLogP1.54
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The IUPAC name of S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate (CID 12844440) is S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate.
What is the SMILES notation for S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The canonical SMILES for S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate is CCCCSC(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The InChIKey is NYZAVNWYGASYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S2/c1-2-3-5-14-9(11)10-8-4-6-15(12,13)7-8/h4,6,8H,2-3,5,7H2,1H3,(H,10,11).
What are the key properties of S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate has a molecular weight of 249.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate is sourced from PubChem (CID 12844440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).