O-(5-hydroxypentyl) carbamothioate

C6H13NO2S — CID 88814092

IUPACO-(5-hydroxypentyl) carbamothioate
SMILESNC(=S)OCCCCCO
InChIInChI=1S/C6H13NO2S/c7-6(10)9-5-3-1-2-4-8/h8H,1-5H2,(H2,7,10)
InChIKeyWGUOOTOKWNCPDV-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.41
Rot. Bonds5

About O-(5-hydroxypentyl) carbamothioate

O-(5-hydroxypentyl) carbamothioate (PubChem CID 88814092) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is O-(5-hydroxypentyl) carbamothioate.

Molecular Properties

Compound NameO-(5-hydroxypentyl) carbamothioate
PubChem CID88814092
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC NameO-(5-hydroxypentyl) carbamothioate
SMILESNC(=S)OCCCCCO
InChIInChI=1S/C6H13NO2S/c7-6(10)9-5-3-1-2-4-8/h8H,1-5H2,(H2,7,10)
InChIKeyWGUOOTOKWNCPDV-UHFFFAOYSA-N
XLogP0.41
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
O-pentyl carbamothioate;phosphenous acid
CID 174969907
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
O-(4-methylpentyl) carbamothioate
CID 87854691
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667

Frequently Asked Questions

What is the IUPAC name of O-(5-hydroxypentyl) carbamothioate?
The IUPAC name of O-(5-hydroxypentyl) carbamothioate (CID 88814092) is O-(5-hydroxypentyl) carbamothioate.
What is the SMILES notation for O-(5-hydroxypentyl) carbamothioate?
The canonical SMILES for O-(5-hydroxypentyl) carbamothioate is NC(=S)OCCCCCO.
What is the InChIKey of O-(5-hydroxypentyl) carbamothioate?
The InChIKey is WGUOOTOKWNCPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c7-6(10)9-5-3-1-2-4-8/h8H,1-5H2,(H2,7,10).
What are the key properties of O-(5-hydroxypentyl) carbamothioate?
O-(5-hydroxypentyl) carbamothioate has a molecular weight of 163.24 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(5-hydroxypentyl) carbamothioate is sourced from PubChem (CID 88814092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).