O-pentyl carbamothioate;phosphenous acid

C6H14NO3PS — CID 174969907

IUPACO-pentyl carbamothioate;phosphenous acid
SMILESCCCCCOC(N)=S.O=PO
InChIInChI=1S/C6H13NOS.HO2P/c1-2-3-4-5-8-6(7)9;1-3-2/h2-5H2,1H3,(H2,7,9);(H,1,2)
InChIKeyQSXUEDOTOZIMQE-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.62
Rot. Bonds4

About O-pentyl carbamothioate;phosphenous acid

O-pentyl carbamothioate;phosphenous acid (PubChem CID 174969907) has the molecular formula C6H14NO3PS and a molecular weight of 211.22 g/mol. Its IUPAC name is O-pentyl carbamothioate;phosphenous acid.

Molecular Properties

Compound NameO-pentyl carbamothioate;phosphenous acid
PubChem CID174969907
Molecular FormulaC6H14NO3PS
Molecular Weight211.22 g/mol
Exact Mass211.04
IUPAC NameO-pentyl carbamothioate;phosphenous acid
SMILESCCCCCOC(N)=S.O=PO
InChIInChI=1S/C6H13NOS.HO2P/c1-2-3-4-5-8-6(7)9;1-3-2/h2-5H2,1H3,(H2,7,9);(H,1,2)
InChIKeyQSXUEDOTOZIMQE-UHFFFAOYSA-N
XLogP1.62
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
hexane;phosphenous acid
CID 21406649
CID 87593749
CID 87593749
O-butyl carbamothioate;O-propan-2-yl carbamothioate
CID 175047915
octacosyl carbamate
CID 160925840
O-tridecyl ethanethioate
CID 140979354
ethane;pentyl carbamate
CID 142339635
sodium pentoxymethanedithioate
CID 23679263

Frequently Asked Questions

What is the IUPAC name of O-pentyl carbamothioate;phosphenous acid?
The IUPAC name of O-pentyl carbamothioate;phosphenous acid (CID 174969907) is O-pentyl carbamothioate;phosphenous acid.
What is the SMILES notation for O-pentyl carbamothioate;phosphenous acid?
The canonical SMILES for O-pentyl carbamothioate;phosphenous acid is CCCCCOC(N)=S.O=PO.
What is the InChIKey of O-pentyl carbamothioate;phosphenous acid?
The InChIKey is QSXUEDOTOZIMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS.HO2P/c1-2-3-4-5-8-6(7)9;1-3-2/h2-5H2,1H3,(H2,7,9);(H,1,2).
What are the key properties of O-pentyl carbamothioate;phosphenous acid?
O-pentyl carbamothioate;phosphenous acid has a molecular weight of 211.22 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-pentyl carbamothioate;phosphenous acid is sourced from PubChem (CID 174969907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).