S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate

C14H24OS — CID 10586161

IUPACS-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
SMILESCC1=CC[C@@H](CC(=O)SCC(C)C)C1(C)C
InChIInChI=1S/C14H24OS/c1-10(2)9-16-13(15)8-12-7-6-11(3)14(12,4)5/h6,10,12H,7-9H2,1-5H3/t12-/m0/s1
InChIKeyWFHZAAZRPULZRR-LBPRGKRZSA-N
MW240.41 g/mol
LogP4.28
Rot. Bonds4

About S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate

S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate (PubChem CID 10586161) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate.

Molecular Properties

Compound NameS-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
PubChem CID10586161
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC NameS-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
SMILESCC1=CC[C@@H](CC(=O)SCC(C)C)C1(C)C
InChIInChI=1S/C14H24OS/c1-10(2)9-16-13(15)8-12-7-6-11(3)14(12,4)5/h6,10,12H,7-9H2,1-5H3/t12-/m0/s1
InChIKeyWFHZAAZRPULZRR-LBPRGKRZSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.28
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-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate?
The IUPAC name of S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate (CID 10586161) is S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate.
What is the SMILES notation for S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate?
The canonical SMILES for S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate is CC1=CC[C@@H](CC(=O)SCC(C)C)C1(C)C.
What is the InChIKey of S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate?
The InChIKey is WFHZAAZRPULZRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24OS/c1-10(2)9-16-13(15)8-12-7-6-11(3)14(12,4)5/h6,10,12H,7-9H2,1-5H3/t12-/m0/s1.
What are the key properties of S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate?
S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate has a molecular weight of 240.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate is sourced from PubChem (CID 10586161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).