O-propyl hexanethioate

C9H18OS — CID 139806160

IUPACO-propyl hexanethioate
SMILESCCCCCC(=S)OCCC
InChIInChI=1S/C9H18OS/c1-3-5-6-7-9(11)10-8-4-2/h3-8H2,1-2H3
InChIKeyPIGCZROVCNBVSO-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.32
Rot. Bonds6

About O-propyl hexanethioate

O-propyl hexanethioate (PubChem CID 139806160) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is O-propyl hexanethioate.

Molecular Properties

Compound NameO-propyl hexanethioate
PubChem CID139806160
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC NameO-propyl hexanethioate
SMILESCCCCCC(=S)OCCC
InChIInChI=1S/C9H18OS/c1-3-5-6-7-9(11)10-8-4-2/h3-8H2,1-2H3
InChIKeyPIGCZROVCNBVSO-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-propyl hexanethioate 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

O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
O-propyl 4-aminobutanethioate
CID 91418071
O-ethyl nonanethioate
CID 54419775
O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate
CID 54287553
O-(3-triethoxysilylpropyl) octadecanethioate
CID 87778386
O-propyl propanethioate
CID 15820857
O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate
CID 88760902
O-pentyl 2-iodoethanethioate
CID 151323830
O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate
CID 11766104
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961

Frequently Asked Questions

What is the IUPAC name of O-propyl hexanethioate?
The IUPAC name of O-propyl hexanethioate (CID 139806160) is O-propyl hexanethioate.
What is the SMILES notation for O-propyl hexanethioate?
The canonical SMILES for O-propyl hexanethioate is CCCCCC(=S)OCCC.
What is the InChIKey of O-propyl hexanethioate?
The InChIKey is PIGCZROVCNBVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-5-6-7-9(11)10-8-4-2/h3-8H2,1-2H3.
What are the key properties of O-propyl hexanethioate?
O-propyl hexanethioate has a molecular weight of 174.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl hexanethioate is sourced from PubChem (CID 139806160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).