O-ethyl N-(heptasulfanyl)carbamothioate

C3H7NOS8 — CID 175439680

IUPACO-ethyl N-(heptasulfanyl)carbamothioate
SMILESCCOC(=S)NSSSSSSS
InChIInChI=1S/C3H7NOS8/c1-2-5-3(6)4-8-10-12-13-11-9-7/h7H,2H2,1H3,(H,4,6)
InChIKeyQXZLXQFRTJYGBH-UHFFFAOYSA-N
MW329.63 g/mol
LogP4.63
Rot. Bonds7

About O-ethyl N-(heptasulfanyl)carbamothioate

O-ethyl N-(heptasulfanyl)carbamothioate (PubChem CID 175439680) has the molecular formula C3H7NOS8 and a molecular weight of 329.63 g/mol. Its IUPAC name is O-ethyl N-(heptasulfanyl)carbamothioate.

Molecular Properties

Compound NameO-ethyl N-(heptasulfanyl)carbamothioate
PubChem CID175439680
Molecular FormulaC3H7NOS8
Molecular Weight329.63 g/mol
Exact Mass328.83
IUPAC NameO-ethyl N-(heptasulfanyl)carbamothioate
SMILESCCOC(=S)NSSSSSSS
InChIInChI=1S/C3H7NOS8/c1-2-5-3(6)4-8-10-12-13-11-9-7/h7H,2H2,1H3,(H,4,6)
InChIKeyQXZLXQFRTJYGBH-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl N-(heptasulfanyl)carbamothioate?
The IUPAC name of O-ethyl N-(heptasulfanyl)carbamothioate (CID 175439680) is O-ethyl N-(heptasulfanyl)carbamothioate.
What is the SMILES notation for O-ethyl N-(heptasulfanyl)carbamothioate?
The canonical SMILES for O-ethyl N-(heptasulfanyl)carbamothioate is CCOC(=S)NSSSSSSS.
What is the InChIKey of O-ethyl N-(heptasulfanyl)carbamothioate?
The InChIKey is QXZLXQFRTJYGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NOS8/c1-2-5-3(6)4-8-10-12-13-11-9-7/h7H,2H2,1H3,(H,4,6).
What are the key properties of O-ethyl N-(heptasulfanyl)carbamothioate?
O-ethyl N-(heptasulfanyl)carbamothioate has a molecular weight of 329.63 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-(heptasulfanyl)carbamothioate is sourced from PubChem (CID 175439680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).