O-prop-2-enyl pentylsulfanylmethanethioate

C9H16OS2 — CID 21278565

IUPACO-prop-2-enyl pentylsulfanylmethanethioate
SMILESC=CCOC(=S)SCCCCC
InChIInChI=1S/C9H16OS2/c1-3-5-6-8-12-9(11)10-7-4-2/h4H,2-3,5-8H2,1H3
InChIKeyQYQRJWPFOYAFCZ-UHFFFAOYSA-N
MW204.36 g/mol
LogP3.40
Rot. Bonds6

About O-prop-2-enyl pentylsulfanylmethanethioate

O-prop-2-enyl pentylsulfanylmethanethioate (PubChem CID 21278565) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is O-prop-2-enyl pentylsulfanylmethanethioate.

Molecular Properties

Compound NameO-prop-2-enyl pentylsulfanylmethanethioate
PubChem CID21278565
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC NameO-prop-2-enyl pentylsulfanylmethanethioate
SMILESC=CCOC(=S)SCCCCC
InChIInChI=1S/C9H16OS2/c1-3-5-6-8-12-9(11)10-7-4-2/h4H,2-3,5-8H2,1H3
InChIKeyQYQRJWPFOYAFCZ-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-octyl octylsulfanylmethanethioate
CID 5142489
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663
octadecyl prop-2-enedithioate
CID 15178433
O-(3-methylbutyl) octylsulfanylmethanethioate
CID 139300843
heptyl carbamodithioate
CID 3738854
O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate
CID 175159807
pentyl ethanedithioate
CID 157162445
docosyl 2-hydroxyethanedithioate
CID 174514377
S-hexyl but-3-enethioate
CID 10035351
sodium;hydride;octyl carbamodithioate
CID 175140209
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 98239886
S-hexyl prop-2-enethioate
CID 57039086

Frequently Asked Questions

What is the IUPAC name of O-prop-2-enyl pentylsulfanylmethanethioate?
The IUPAC name of O-prop-2-enyl pentylsulfanylmethanethioate (CID 21278565) is O-prop-2-enyl pentylsulfanylmethanethioate.
What is the SMILES notation for O-prop-2-enyl pentylsulfanylmethanethioate?
The canonical SMILES for O-prop-2-enyl pentylsulfanylmethanethioate is C=CCOC(=S)SCCCCC.
What is the InChIKey of O-prop-2-enyl pentylsulfanylmethanethioate?
The InChIKey is QYQRJWPFOYAFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-3-5-6-8-12-9(11)10-7-4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of O-prop-2-enyl pentylsulfanylmethanethioate?
O-prop-2-enyl pentylsulfanylmethanethioate has a molecular weight of 204.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-2-enyl pentylsulfanylmethanethioate is sourced from PubChem (CID 21278565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).