S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate

C13H22OS — CID 10561239

IUPACS-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate
SMILESCCCSC(=O)CC1CC=C(C)C1(C)C
InChIInChI=1S/C13H22OS/c1-5-8-15-12(14)9-11-7-6-10(2)13(11,3)4/h6,11H,5,7-9H2,1-4H3
InChIKeyVDDSYRLNURUUFD-UHFFFAOYSA-N
MW226.38 g/mol
LogP4.04
Rot. Bonds4

About S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate

S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate (PubChem CID 10561239) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate.

Molecular Properties

Compound NameS-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate
PubChem CID10561239
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC NameS-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate
SMILESCCCSC(=O)CC1CC=C(C)C1(C)C
InChIInChI=1S/C13H22OS/c1-5-8-15-12(14)9-11-7-6-10(2)13(11,3)4/h6,11H,5,7-9H2,1-4H3
InChIKeyVDDSYRLNURUUFD-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 54.04
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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Related Compounds

S-ethyl 5-ethenylcyclopentene-1-carbothioate
CID 11423956
S-ethyl 3-methylcyclopentene-1-carbothioate
CID 135018790
S-methyl 3,7-dimethyloct-6-enethioate
CID 168654774
2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde
CID 15463305
S-[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] ethanethioate
CID 21514596
S-[3-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] ethanethioate
CID 53700031
3-Butylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
CID 58756305
4-Butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 58756306
3-Octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
CID 59304074
3,3-Dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one
CID 59503012
3-(Methylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
CID 70498829
3-Pentylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
CID 71023735

Frequently Asked Questions

What is the IUPAC name of S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate?
The IUPAC name of S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate (CID 10561239) is S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate.
What is the SMILES notation for S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate?
The canonical SMILES for S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate is CCCSC(=O)CC1CC=C(C)C1(C)C.
What is the InChIKey of S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate?
The InChIKey is VDDSYRLNURUUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-5-8-15-12(14)9-11-7-6-10(2)13(11,3)4/h6,11H,5,7-9H2,1-4H3.
What are the key properties of S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate?
S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate has a molecular weight of 226.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate is sourced from PubChem (CID 10561239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).