S-prop-2-enyl hexanethioate

C9H16OS — CID 71587538

IUPACS-prop-2-enyl hexanethioate
SMILESC=CCSC(=O)CCCCC
InChIInChI=1S/C9H16OS/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
InChIKeyTVKQYQGVHJUGJH-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.01
Rot. Bonds6

About S-prop-2-enyl hexanethioate

S-prop-2-enyl hexanethioate (PubChem CID 71587538) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is S-prop-2-enyl hexanethioate.

Molecular Properties

Compound NameS-prop-2-enyl hexanethioate
PubChem CID71587538
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC NameS-prop-2-enyl hexanethioate
SMILESC=CCSC(=O)CCCCC
InChIInChI=1S/C9H16OS/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
InChIKeyTVKQYQGVHJUGJH-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.01
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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Related Compounds

S-3-Buten-1-yl octanethioate
CID 24939100
3-Prop-2-enylsulfanylcyclohexan-1-one
CID 16046489
S-[(Z)-hex-1-enyl] pentanethioate
CID 101217538
1-Prop-2-enylsulfanylheptan-2-one
CID 87475619
S-prop-2-enyl octanethioate
CID 87585093
S-ethenyl hexanethioate
CID 88199271
1-Prop-2-enylsulfanyloctan-3-one
CID 88698945
S-prop-2-enyl pentanethioate
CID 88736027
S-prop-2-enyl heptanethioate
CID 88737163
4-Prop-2-enylsulfanylcyclohexan-1-one
CID 138676587
5-[(E)-prop-1-enyl]sulfanyloctan-4-one
CID 142132907
6-Prop-2-enylsulfanylhexanal
CID 153522154

Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl hexanethioate?
The IUPAC name of S-prop-2-enyl hexanethioate (CID 71587538) is S-prop-2-enyl hexanethioate.
What is the SMILES notation for S-prop-2-enyl hexanethioate?
The canonical SMILES for S-prop-2-enyl hexanethioate is C=CCSC(=O)CCCCC.
What is the InChIKey of S-prop-2-enyl hexanethioate?
The InChIKey is TVKQYQGVHJUGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of S-prop-2-enyl hexanethioate?
S-prop-2-enyl hexanethioate has a molecular weight of 172.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl hexanethioate is sourced from PubChem (CID 71587538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).