S-prop-2-enyl heptanethioate

C10H18OS — CID 88737163

IUPACS-prop-2-enyl heptanethioate
SMILESC=CCSC(=O)CCCCCC
InChIInChI=1S/C10H18OS/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
InChIKeyXVAWLRALLXOCMQ-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.40
Rot. Bonds7

About S-prop-2-enyl heptanethioate

S-prop-2-enyl heptanethioate (PubChem CID 88737163) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is S-prop-2-enyl heptanethioate.

Molecular Properties

Compound NameS-prop-2-enyl heptanethioate
PubChem CID88737163
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC NameS-prop-2-enyl heptanethioate
SMILESC=CCSC(=O)CCCCCC
InChIInChI=1S/C10H18OS/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
InChIKeyXVAWLRALLXOCMQ-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 heptanethioate?
The IUPAC name of S-prop-2-enyl heptanethioate (CID 88737163) is S-prop-2-enyl heptanethioate.
What is the SMILES notation for S-prop-2-enyl heptanethioate?
The canonical SMILES for S-prop-2-enyl heptanethioate is C=CCSC(=O)CCCCCC.
What is the InChIKey of S-prop-2-enyl heptanethioate?
The InChIKey is XVAWLRALLXOCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of S-prop-2-enyl heptanethioate?
S-prop-2-enyl heptanethioate has a molecular weight of 186.32 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl heptanethioate is sourced from PubChem (CID 88737163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).