S-pentan-2-yl prop-2-enethioate

C8H14OS — CID 155664170

IUPACS-pentan-2-yl prop-2-enethioate
SMILESC=CC(=O)SC(C)CCC
InChIInChI=1S/C8H14OS/c1-4-6-7(3)10-8(9)5-2/h5,7H,2,4,6H2,1,3H3
InChIKeyVTZLGHNKFSWACE-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.62
Rot. Bonds4

About S-pentan-2-yl prop-2-enethioate

S-pentan-2-yl prop-2-enethioate (PubChem CID 155664170) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is S-pentan-2-yl prop-2-enethioate.

Molecular Properties

Compound NameS-pentan-2-yl prop-2-enethioate
PubChem CID155664170
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC NameS-pentan-2-yl prop-2-enethioate
SMILESC=CC(=O)SC(C)CCC
InChIInChI=1S/C8H14OS/c1-4-6-7(3)10-8(9)5-2/h5,7H,2,4,6H2,1,3H3
InChIKeyVTZLGHNKFSWACE-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-octan-2-yl prop-2-enethioate
CID 141082547
6-methylnon-1-en-3-one
CID 173408928
(2R,3S)-3-ethenyl-2-methylhexanoic acid
CID 101105350
N-propan-2-yl-N-propylprop-2-enamide
CID 43616586
carbonic acid;3-methylhex-1-ene
CID 161181273
S-pentan-2-ylthiohydroxylamine;urea
CID 174856367
(6S)-4,6-dimethylnonan-5-one
CID 177467625
hexan-2-ylsulfanylformic acid
CID 139771478
butane-1,1-diol;mercury(1+);prop-2-enoate
CID 174882415
propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate
CID 101004444
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
S-(3,3-difluoropropyl) prop-2-enethioate
CID 89332464

Frequently Asked Questions

What is the IUPAC name of S-pentan-2-yl prop-2-enethioate?
The IUPAC name of S-pentan-2-yl prop-2-enethioate (CID 155664170) is S-pentan-2-yl prop-2-enethioate.
What is the SMILES notation for S-pentan-2-yl prop-2-enethioate?
The canonical SMILES for S-pentan-2-yl prop-2-enethioate is C=CC(=O)SC(C)CCC.
What is the InChIKey of S-pentan-2-yl prop-2-enethioate?
The InChIKey is VTZLGHNKFSWACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-6-7(3)10-8(9)5-2/h5,7H,2,4,6H2,1,3H3.
What are the key properties of S-pentan-2-yl prop-2-enethioate?
S-pentan-2-yl prop-2-enethioate has a molecular weight of 158.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-pentan-2-yl prop-2-enethioate is sourced from PubChem (CID 155664170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).