O-propyl propylsulfanylmethanethioate

C7H14OS2 — CID 57083148

IUPACO-propyl propylsulfanylmethanethioate
SMILESCCCOC(=S)SCCC
InChIInChI=1S/C7H14OS2/c1-3-5-8-7(9)10-6-4-2/h3-6H2,1-2H3
InChIKeyYFIPKZBRXMFZSN-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.84
Rot. Bonds4

About O-propyl propylsulfanylmethanethioate

O-propyl propylsulfanylmethanethioate (PubChem CID 57083148) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is O-propyl propylsulfanylmethanethioate.

Molecular Properties

Compound NameO-propyl propylsulfanylmethanethioate
PubChem CID57083148
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC NameO-propyl propylsulfanylmethanethioate
SMILESCCCOC(=S)SCCC
InChIInChI=1S/C7H14OS2/c1-3-5-8-7(9)10-6-4-2/h3-6H2,1-2H3
InChIKeyYFIPKZBRXMFZSN-UHFFFAOYSA-N
XLogP2.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-propyl propylsulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl xanthate
CID 69342
Carbonodithioic acid, S-ethyl O-(1-methylethyl) ester
CID 539987
1,3-Bis(methylthio)-2-methoxypropane
CID 520544
Carbonic acid, dithio-, O,S-diisopropyl ester
CID 536604
Dibutylxanthate
CID 12326086
2-Fluoroethyl xanthate
CID 47084
s-Butyl o-ethyl carbonodithioate
CID 234019
5-Ethyl-1,3-oxathiolane-2-thione
CID 14024146
O-ethyl cyclopentylsulfanylmethanethioate
CID 234033
o-Ethyl s-propan-2-yl carbonodithioate
CID 234031
Butyl ethyl xanthate
CID 14046255
n-Amyl xanthate
CID 14324980

Frequently Asked Questions

What is the IUPAC name of O-propyl propylsulfanylmethanethioate?
The IUPAC name of O-propyl propylsulfanylmethanethioate (CID 57083148) is O-propyl propylsulfanylmethanethioate.
What is the SMILES notation for O-propyl propylsulfanylmethanethioate?
The canonical SMILES for O-propyl propylsulfanylmethanethioate is CCCOC(=S)SCCC.
What is the InChIKey of O-propyl propylsulfanylmethanethioate?
The InChIKey is YFIPKZBRXMFZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-3-5-8-7(9)10-6-4-2/h3-6H2,1-2H3.
What are the key properties of O-propyl propylsulfanylmethanethioate?
O-propyl propylsulfanylmethanethioate has a molecular weight of 178.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl propylsulfanylmethanethioate is sourced from PubChem (CID 57083148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).