S-octan-2-yl prop-2-enethioate

C11H20OS — CID 141082547

IUPACS-octan-2-yl prop-2-enethioate
SMILESC=CC(=O)SC(C)CCCCCC
InChIInChI=1S/C11H20OS/c1-4-6-7-8-9-10(3)13-11(12)5-2/h5,10H,2,4,6-9H2,1,3H3
InChIKeyRAUSYQZXBTVEJZ-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.79
Rot. Bonds7

About S-octan-2-yl prop-2-enethioate

S-octan-2-yl prop-2-enethioate (PubChem CID 141082547) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is S-octan-2-yl prop-2-enethioate.

Molecular Properties

Compound NameS-octan-2-yl prop-2-enethioate
PubChem CID141082547
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC NameS-octan-2-yl prop-2-enethioate
SMILESC=CC(=O)SC(C)CCCCCC
InChIInChI=1S/C11H20OS/c1-4-6-7-8-9-10(3)13-11(12)5-2/h5,10H,2,4,6-9H2,1,3H3
InChIKeyRAUSYQZXBTVEJZ-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-pentan-2-yl prop-2-enethioate
CID 155664170
4-methylnon-1-en-3-one
CID 24974485
S-hexyl prop-2-enethioate
CID 57039086
4-ethenyl-2-methyloctadecan-3-one
CID 142756514
hexan-2-ylsulfanylformic acid
CID 139771478
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
4-aminotridec-1-en-3-one
CID 168863817
4-aminononadec-1-en-3-one
CID 141408197
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
heptadecane;prop-2-enoic acid
CID 158681422
2-(octan-2-yldisulfanyl)octane
CID 5120252

Frequently Asked Questions

What is the IUPAC name of S-octan-2-yl prop-2-enethioate?
The IUPAC name of S-octan-2-yl prop-2-enethioate (CID 141082547) is S-octan-2-yl prop-2-enethioate.
What is the SMILES notation for S-octan-2-yl prop-2-enethioate?
The canonical SMILES for S-octan-2-yl prop-2-enethioate is C=CC(=O)SC(C)CCCCCC.
What is the InChIKey of S-octan-2-yl prop-2-enethioate?
The InChIKey is RAUSYQZXBTVEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-4-6-7-8-9-10(3)13-11(12)5-2/h5,10H,2,4,6-9H2,1,3H3.
What are the key properties of S-octan-2-yl prop-2-enethioate?
S-octan-2-yl prop-2-enethioate has a molecular weight of 200.35 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-octan-2-yl prop-2-enethioate is sourced from PubChem (CID 141082547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).