S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate

C9H13NOS — CID 125471076

IUPACS-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate
SMILESCC(=O)SCC1(C)CC(C#N)C1
InChIInChI=1S/C9H13NOS/c1-7(11)12-6-9(2)3-8(4-9)5-10/h8H,3-4,6H2,1-2H3
InChIKeyQEZKSNLNRMNQFW-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.21
Rot. Bonds2

About S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate

S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate (PubChem CID 125471076) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate
PubChem CID125471076
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC NameS-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate
SMILESCC(=O)SCC1(C)CC(C#N)C1
InChIInChI=1S/C9H13NOS/c1-7(11)12-6-9(2)3-8(4-9)5-10/h8H,3-4,6H2,1-2H3
InChIKeyQEZKSNLNRMNQFW-UHFFFAOYSA-N
XLogP2.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

acetic acid;S-[(1-methylcyclopropyl)methyl] ethanethioate
CID 87130797
methyl 3-cyano-1-methylcyclobutane-1-carboxylate
CID 173252740
3,3-dimethylcyclobutane-1-carbonitrile;ethane;propane
CID 171511357
3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid
CID 146620120
S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate
CID 155819895
S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305558
S-[[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305557
[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate
CID 118035515
3-methyl-3-propan-2-ylcyclobutane-1-carbonitrile
CID 162377689
bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol
CID 70532411
(4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 22898229
N-(3-cyanocyclobutyl)propanamide
CID 156794436

Frequently Asked Questions

What is the IUPAC name of S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate?
The IUPAC name of S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate (CID 125471076) is S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate.
What is the SMILES notation for S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate?
The canonical SMILES for S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate is CC(=O)SCC1(C)CC(C#N)C1.
What is the InChIKey of S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate?
The InChIKey is QEZKSNLNRMNQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-7(11)12-6-9(2)3-8(4-9)5-10/h8H,3-4,6H2,1-2H3.
What are the key properties of S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate?
S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate has a molecular weight of 183.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate is sourced from PubChem (CID 125471076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).