trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate

C14H22O2S2 — CID 167344924

IUPACtrans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate
SMILESCS[C@H]1CC[C@H](C(=O)S[C@H]2CC[C@H](C(C)=O)C2)C1
InChIInChI=1S/C14H22O2S2/c1-9(15)10-3-6-13(7-10)18-14(16)11-4-5-12(8-11)17-2/h10-13H,3-8H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyDMJHCEXCCANSSI-CYDGBPFRSA-N
MW286.46 g/mol
LogP3.54
Rot. Bonds4

About trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate

trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate (PubChem CID 167344924) has the molecular formula C14H22O2S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate.

Molecular Properties

Compound Nametrans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate
PubChem CID167344924
Molecular FormulaC14H22O2S2
Molecular Weight286.46 g/mol
Exact Mass286.11
IUPAC Nametrans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate
SMILESCS[C@H]1CC[C@H](C(=O)S[C@H]2CC[C@H](C(C)=O)C2)C1
InChIInChI=1S/C14H22O2S2/c1-9(15)10-3-6-13(7-10)18-14(16)11-4-5-12(8-11)17-2/h10-13H,3-8H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyDMJHCEXCCANSSI-CYDGBPFRSA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate with MolForge

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Related Compounds

cis-S-[(1S,3S)-3-acetylcyclopentyl] (1R,3S)-3-methylsulfanylcyclopentane-1-carbothioate
CID 167344928
1-(4-methylsulfanylcyclohexyl)ethanone
CID 134374203
cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate
CID 167344932
3-methylsulfanylcyclobutane-1-carboxylic acid
CID 115011701
1-[(1R,3S)-3-aminocyclopentyl]ethanone
CID 59688992
1-[(1R,3R)-3-aminocyclopentyl]ethanone
CID 59689000
1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone
CID 93498647
4-acetylcyclohexane-1-carbonyl chloride
CID 118944130
methylsulfanylcyclopropane
CID 12678402
1-(3-methoxycyclopentyl)ethanone
CID 140959253
1-(3,4-ditert-butylcyclohexyl)ethanone
CID 58913193
2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid
CID 104768128

Frequently Asked Questions

What is the IUPAC name of trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate?
The IUPAC name of trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate (CID 167344924) is trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate.
What is the SMILES notation for trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate?
The canonical SMILES for trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate is CS[C@H]1CC[C@H](C(=O)S[C@H]2CC[C@H](C(C)=O)C2)C1.
What is the InChIKey of trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate?
The InChIKey is DMJHCEXCCANSSI-CYDGBPFRSA-N. The full InChI is InChI=1S/C14H22O2S2/c1-9(15)10-3-6-13(7-10)18-14(16)11-4-5-12(8-11)17-2/h10-13H,3-8H2,1-2H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate?
trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate has a molecular weight of 286.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate is sourced from PubChem (CID 167344924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).