S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate

C10H19NO3S2 — CID 43828097

IUPACS-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
SMILESCCCCSC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO3S2/c1-2-3-5-15-10(12)11-7-9-4-6-16(13,14)8-9/h9H,2-8H2,1H3,(H,11,12)
InChIKeyZZMRDNRKHNHNOF-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.66
Rot. Bonds5

About S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate

S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate (PubChem CID 43828097) has the molecular formula C10H19NO3S2 and a molecular weight of 265.40 g/mol. Its IUPAC name is S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate.

Molecular Properties

Compound NameS-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
PubChem CID43828097
Molecular FormulaC10H19NO3S2
Molecular Weight265.40 g/mol
Exact Mass265.08
IUPAC NameS-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
SMILESCCCCSC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO3S2/c1-2-3-5-15-10(12)11-7-9-4-6-16(13,14)8-9/h9H,2-8H2,1H3,(H,11,12)
InChIKeyZZMRDNRKHNHNOF-UHFFFAOYSA-N
XLogP1.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.66
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-dioxothiolan-3-yl)methyl]carbamothioate?
The IUPAC name of S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate (CID 43828097) is S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate.
What is the SMILES notation for S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The canonical SMILES for S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate is CCCCSC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The InChIKey is ZZMRDNRKHNHNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S2/c1-2-3-5-15-10(12)11-7-9-4-6-16(13,14)8-9/h9H,2-8H2,1H3,(H,11,12).
What are the key properties of S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate has a molecular weight of 265.40 g/mol, XLogP of 1.66, 5 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-dioxothiolan-3-yl)methyl]carbamothioate is sourced from PubChem (CID 43828097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).