S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate

C17H28OS — CID 10493043

IUPACS-octyl 2-(cyclohexen-1-yl)prop-2-enethioate
SMILESC=C(C(=O)SCCCCCCCC)C1=CCCCC1
InChIInChI=1S/C17H28OS/c1-3-4-5-6-7-11-14-19-17(18)15(2)16-12-9-8-10-13-16/h12H,2-11,13-14H2,1H3
InChIKeyWLLWKUNGOVHGLG-UHFFFAOYSA-N
MW280.48 g/mol
LogP5.66
Rot. Bonds9

About S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate

S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate (PubChem CID 10493043) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate.

Molecular Properties

Compound NameS-octyl 2-(cyclohexen-1-yl)prop-2-enethioate
PubChem CID10493043
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC NameS-octyl 2-(cyclohexen-1-yl)prop-2-enethioate
SMILESC=C(C(=O)SCCCCCCCC)C1=CCCCC1
InChIInChI=1S/C17H28OS/c1-3-4-5-6-7-11-14-19-17(18)15(2)16-12-9-8-10-13-16/h12H,2-11,13-14H2,1H3
InChIKeyWLLWKUNGOVHGLG-UHFFFAOYSA-N
XLogP5.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.66
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

1-(cyclopenten-1-yl)tridecan-1-one
CID 103448100
1-(cyclohexen-1-yl)undec-2-yn-1-one
CID 175351861
2-(cyclohexen-1-yl)-N-[3-[2-(cyclohexen-1-yl)prop-2-enoylamino]propyl]prop-2-enamide
CID 102343482
1-(cyclohexen-1-yl)ethanone;propane
CID 142317492
3-(cyclopenten-1-yl)but-3-en-2-one
CID 130028502
2-(cyclohexen-1-yl)-N-propan-2-ylprop-2-enamide
CID 102343479
undecylsulfanylformic acid
CID 140960974
pentyl cyclopentene-1-carboxylate
CID 86197593
S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate
CID 10513660
ethyl cycloundecene-1-carboxylate
CID 154164177
1-(1-butoxyethenyl)cyclopentene
CID 14296313
[(1E)-3-(cyclohexen-1-yl)-1-iodobuta-1,3-dien-2-yl]-trimethylsilane
CID 135038847

Frequently Asked Questions

What is the IUPAC name of S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate?
The IUPAC name of S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate (CID 10493043) is S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate.
What is the SMILES notation for S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate?
The canonical SMILES for S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate is C=C(C(=O)SCCCCCCCC)C1=CCCCC1.
What is the InChIKey of S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate?
The InChIKey is WLLWKUNGOVHGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS/c1-3-4-5-6-7-11-14-19-17(18)15(2)16-12-9-8-10-13-16/h12H,2-11,13-14H2,1H3.
What are the key properties of S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate?
S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate has a molecular weight of 280.48 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate is sourced from PubChem (CID 10493043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).