S-prop-2-enyl (2R)-2-methylbutanethioate

C8H14OS — CID 87203455

IUPACS-prop-2-enyl (2R)-2-methylbutanethioate
SMILESC=CCSC(=O)[C@H](C)CC
InChIInChI=1S/C8H14OS/c1-4-6-10-8(9)7(3)5-2/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1
InChIKeyWEBKRGYEFHPFLA-SSDOTTSWSA-N
MW158.27 g/mol
LogP2.48
Rot. Bonds4

About S-prop-2-enyl (2R)-2-methylbutanethioate

S-prop-2-enyl (2R)-2-methylbutanethioate (PubChem CID 87203455) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is S-prop-2-enyl (2R)-2-methylbutanethioate.

Molecular Properties

Compound NameS-prop-2-enyl (2R)-2-methylbutanethioate
PubChem CID87203455
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC NameS-prop-2-enyl (2R)-2-methylbutanethioate
SMILESC=CCSC(=O)[C@H](C)CC
InChIInChI=1S/C8H14OS/c1-4-6-10-8(9)7(3)5-2/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1
InChIKeyWEBKRGYEFHPFLA-SSDOTTSWSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl (2R)-2-methylbutanethioate?
The IUPAC name of S-prop-2-enyl (2R)-2-methylbutanethioate (CID 87203455) is S-prop-2-enyl (2R)-2-methylbutanethioate.
What is the SMILES notation for S-prop-2-enyl (2R)-2-methylbutanethioate?
The canonical SMILES for S-prop-2-enyl (2R)-2-methylbutanethioate is C=CCSC(=O)[C@H](C)CC.
What is the InChIKey of S-prop-2-enyl (2R)-2-methylbutanethioate?
The InChIKey is WEBKRGYEFHPFLA-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-6-10-8(9)7(3)5-2/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1.
What are the key properties of S-prop-2-enyl (2R)-2-methylbutanethioate?
S-prop-2-enyl (2R)-2-methylbutanethioate has a molecular weight of 158.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl (2R)-2-methylbutanethioate is sourced from PubChem (CID 87203455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).