S-methyl cycloundecanecarbothioate

C13H24OS — CID 123139355

IUPACS-methyl cycloundecanecarbothioate
SMILESCSC(=O)C1CCCCCCCCCC1
InChIInChI=1S/C13H24OS/c1-15-13(14)12-10-8-6-4-2-3-5-7-9-11-12/h12H,2-11H2,1H3
InChIKeyUVKYKVDUUXPVSV-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.41
Rot. Bonds1

About S-methyl cycloundecanecarbothioate

S-methyl cycloundecanecarbothioate (PubChem CID 123139355) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is S-methyl cycloundecanecarbothioate.

Molecular Properties

Compound NameS-methyl cycloundecanecarbothioate
PubChem CID123139355
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC NameS-methyl cycloundecanecarbothioate
SMILESCSC(=O)C1CCCCCCCCCC1
InChIInChI=1S/C13H24OS/c1-15-13(14)12-10-8-6-4-2-3-5-7-9-11-12/h12H,2-11H2,1H3
InChIKeyUVKYKVDUUXPVSV-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(2-sulfanylethyl) cyclohexanecarbothioate
CID 156524567
cyclotetracosanecarboxylic acid
CID 176986816
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
cyclohexanecarboxylic acid
CID 11286469
chloromethane;cyclohexanecarboxylic acid
CID 160928112
S-butyl cyclopentanecarbothioate
CID 121296223
S-methyl N-cyclohexylcarbamothioate
CID 3710575
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
cyclohexanecarboxylic acid;octahydrate
CID 175413747
CID 59303606
CID 59303606

Frequently Asked Questions

What is the IUPAC name of S-methyl cycloundecanecarbothioate?
The IUPAC name of S-methyl cycloundecanecarbothioate (CID 123139355) is S-methyl cycloundecanecarbothioate.
What is the SMILES notation for S-methyl cycloundecanecarbothioate?
The canonical SMILES for S-methyl cycloundecanecarbothioate is CSC(=O)C1CCCCCCCCCC1.
What is the InChIKey of S-methyl cycloundecanecarbothioate?
The InChIKey is UVKYKVDUUXPVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-15-13(14)12-10-8-6-4-2-3-5-7-9-11-12/h12H,2-11H2,1H3.
What are the key properties of S-methyl cycloundecanecarbothioate?
S-methyl cycloundecanecarbothioate has a molecular weight of 228.40 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl cycloundecanecarbothioate is sourced from PubChem (CID 123139355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).