O-prop-1-enyl 3-methylbutylsulfanylmethanethioate

C9H16OS2 — CID 175297890

IUPACO-prop-1-enyl 3-methylbutylsulfanylmethanethioate
SMILESCC=COC(=S)SCCC(C)C
InChIInChI=1S/C9H16OS2/c1-4-6-10-9(11)12-7-5-8(2)3/h4,6,8H,5,7H2,1-3H3
InChIKeyIQCNWBPPZVGUMH-UHFFFAOYSA-N
MW204.36 g/mol
LogP3.60
Rot. Bonds4

About O-prop-1-enyl 3-methylbutylsulfanylmethanethioate

O-prop-1-enyl 3-methylbutylsulfanylmethanethioate (PubChem CID 175297890) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is O-prop-1-enyl 3-methylbutylsulfanylmethanethioate.

Molecular Properties

Compound NameO-prop-1-enyl 3-methylbutylsulfanylmethanethioate
PubChem CID175297890
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC NameO-prop-1-enyl 3-methylbutylsulfanylmethanethioate
SMILESCC=COC(=S)SCCC(C)C
InChIInChI=1S/C9H16OS2/c1-4-6-10-9(11)12-7-5-8(2)3/h4,6,8H,5,7H2,1-3H3
InChIKeyIQCNWBPPZVGUMH-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-prop-1-enyl 3-methylbutylsulfanylmethanethioate?
The IUPAC name of O-prop-1-enyl 3-methylbutylsulfanylmethanethioate (CID 175297890) is O-prop-1-enyl 3-methylbutylsulfanylmethanethioate.
What is the SMILES notation for O-prop-1-enyl 3-methylbutylsulfanylmethanethioate?
The canonical SMILES for O-prop-1-enyl 3-methylbutylsulfanylmethanethioate is CC=COC(=S)SCCC(C)C.
What is the InChIKey of O-prop-1-enyl 3-methylbutylsulfanylmethanethioate?
The InChIKey is IQCNWBPPZVGUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-4-6-10-9(11)12-7-5-8(2)3/h4,6,8H,5,7H2,1-3H3.
What are the key properties of O-prop-1-enyl 3-methylbutylsulfanylmethanethioate?
O-prop-1-enyl 3-methylbutylsulfanylmethanethioate has a molecular weight of 204.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-1-enyl 3-methylbutylsulfanylmethanethioate is sourced from PubChem (CID 175297890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).