O-nonyl butylsulfanylmethanethioate

C14H28OS2 — CID 102149031

IUPACO-nonyl butylsulfanylmethanethioate
SMILESCCCCCCCCCOC(=S)SCCCC
InChIInChI=1S/C14H28OS2/c1-3-5-7-8-9-10-11-12-15-14(16)17-13-6-4-2/h3-13H2,1-2H3
InChIKeyXKEOSGVYTHSUMJ-UHFFFAOYSA-N
MW276.51 g/mol
LogP5.57
Rot. Bonds11

About O-nonyl butylsulfanylmethanethioate

O-nonyl butylsulfanylmethanethioate (PubChem CID 102149031) has the molecular formula C14H28OS2 and a molecular weight of 276.51 g/mol. Its IUPAC name is O-nonyl butylsulfanylmethanethioate.

Molecular Properties

Compound NameO-nonyl butylsulfanylmethanethioate
PubChem CID102149031
Molecular FormulaC14H28OS2
Molecular Weight276.51 g/mol
Exact Mass276.16
IUPAC NameO-nonyl butylsulfanylmethanethioate
SMILESCCCCCCCCCOC(=S)SCCCC
InChIInChI=1S/C14H28OS2/c1-3-5-7-8-9-10-11-12-15-14(16)17-13-6-4-2/h3-13H2,1-2H3
InChIKeyXKEOSGVYTHSUMJ-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
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

O-dodecyl methylsulfanylmethanethioate
CID 10901873
O-ethyl octylsulfanylmethanethioate
CID 12426154
O-octyl methylsulfanylmethanethioate
CID 12500856
5-Decyl-1,3-oxathiolane-2-thione
CID 20400566
Diamyl xanthate
CID 53788573
O-decyl methylsulfanylmethanethioate
CID 11064779
2-Methyl-2-methylsulfanyl-oxacyclotetradecane
CID 11118757
1-Ethoxy-1-methylsulfanyltridecane
CID 13433558
2-Methylsulfanyl-oxacyclotetradecane
CID 15424833
1-Ethylsulfanyl-1-methoxydecane
CID 23651751
1-Tert-butylsulfanyl-1-methoxydecane
CID 23651752
Ethylenedibutyl xanthate
CID 129819131

Frequently Asked Questions

What is the IUPAC name of O-nonyl butylsulfanylmethanethioate?
The IUPAC name of O-nonyl butylsulfanylmethanethioate (CID 102149031) is O-nonyl butylsulfanylmethanethioate.
What is the SMILES notation for O-nonyl butylsulfanylmethanethioate?
The canonical SMILES for O-nonyl butylsulfanylmethanethioate is CCCCCCCCCOC(=S)SCCCC.
What is the InChIKey of O-nonyl butylsulfanylmethanethioate?
The InChIKey is XKEOSGVYTHSUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS2/c1-3-5-7-8-9-10-11-12-15-14(16)17-13-6-4-2/h3-13H2,1-2H3.
What are the key properties of O-nonyl butylsulfanylmethanethioate?
O-nonyl butylsulfanylmethanethioate has a molecular weight of 276.51 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-nonyl butylsulfanylmethanethioate is sourced from PubChem (CID 102149031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).