cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate

C13H19O2S3- — CID 167344932

IUPACcis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate
SMILESCSC(=O)[C@@H]1CC[C@H](SC(=O)[C@@H]2CC[C@H]([S-])C2)C1
InChIInChI=1S/C13H20O2S3/c1-17-12(14)9-3-5-11(7-9)18-13(15)8-2-4-10(16)6-8/h8-11,16H,2-7H2,1H3/p-1/t8-,9-,10+,11+/m1/s1
InChIKeyDAJVHMNCQQDGQX-ZNSHCXBVSA-M
MW303.49 g/mol
LogP3.02
Rot. Bonds3

About cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate

cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate (PubChem CID 167344932) has the molecular formula C13H19O2S3- and a molecular weight of 303.49 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate
PubChem CID167344932
Molecular FormulaC13H19O2S3-
Molecular Weight303.49 g/mol
Exact Mass303.06
IUPAC Namecis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate
SMILESCSC(=O)[C@@H]1CC[C@H](SC(=O)[C@@H]2CC[C@H]([S-])C2)C1
InChIInChI=1S/C13H20O2S3/c1-17-12(14)9-3-5-11(7-9)18-13(15)8-2-4-10(16)6-8/h8-11,16H,2-7H2,1H3/p-1/t8-,9-,10+,11+/m1/s1
InChIKeyDAJVHMNCQQDGQX-ZNSHCXBVSA-M
XLogP3.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate with MolForge

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Related Compounds

trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate
CID 167344924
cis-S-[(1S,3S)-3-acetylcyclopentyl] (1R,3S)-3-methylsulfanylcyclopentane-1-carbothioate
CID 167344928
S-methyl cycloundecanecarbothioate
CID 123139355
1-(4-methylsulfanylcyclohexyl)ethanone
CID 134374203
3-methylsulfanylcyclobutane-1-carboxylic acid
CID 115011701
cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid
CID 21310557
cis-(1S,3R)-3-tritylsulfanylcyclopentane-1-carboxylic acid
CID 67632062
2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one
CID 163562388
methylsulfanylcarbonyl methylsulfanylformate
CID 175457935
1-[(1R,3S)-3-aminocyclopentyl]ethanone
CID 59688992
1-[(1R,3R)-3-aminocyclopentyl]ethanone
CID 59689000
1-cyclopropylbutane-1,2,3-trione
CID 57279624

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate?
The IUPAC name of cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate (CID 167344932) is cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate.
What is the SMILES notation for cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate?
The canonical SMILES for cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate is CSC(=O)[C@@H]1CC[C@H](SC(=O)[C@@H]2CC[C@H]([S-])C2)C1.
What is the InChIKey of cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate?
The InChIKey is DAJVHMNCQQDGQX-ZNSHCXBVSA-M. The full InChI is InChI=1S/C13H20O2S3/c1-17-12(14)9-3-5-11(7-9)18-13(15)8-2-4-10(16)6-8/h8-11,16H,2-7H2,1H3/p-1/t8-,9-,10+,11+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate?
cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate has a molecular weight of 303.49 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(1S,3R)-3-methylsulfanylcarbonylcyclopentyl]sulfanylcarbonylcyclopentane-1-thiolate is sourced from PubChem (CID 167344932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).