cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide

C7H13NO2S2 — CID 99997742

IUPACcis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide
SMILESCS(=O)(=O)[C@@H]1CC[C@H](C(N)=S)C1
InChIInChI=1S/C7H13NO2S2/c1-12(9,10)6-3-2-5(4-6)7(8)11/h5-6H,2-4H2,1H3,(H2,8,11)/t5-,6+/m0/s1
InChIKeyYEKMCNVZSUELSR-NTSWFWBYSA-N
MW207.32 g/mol
LogP0.49
Rot. Bonds2

About cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide

cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide (PubChem CID 99997742) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide
PubChem CID99997742
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC Namecis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide
SMILESCS(=O)(=O)[C@@H]1CC[C@H](C(N)=S)C1
InChIInChI=1S/C7H13NO2S2/c1-12(9,10)6-3-2-5(4-6)7(8)11/h5-6H,2-4H2,1H3,(H2,8,11)/t5-,6+/m0/s1
InChIKeyYEKMCNVZSUELSR-NTSWFWBYSA-N
XLogP0.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-3-methylsulfonylcyclopentane-1-carboxylic acid
CID 99962548
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 116583967
2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 103452895
2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116558440
2-propan-2-yloxane-4-carbothioamide
CID 12798670
(3-methylsulfonylcyclohexyl)-pyrrolidin-3-ylmethanone
CID 116568267
3-ethylcyclopentane-1-carbothioamide
CID 65413677
3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
CID 103455460
(1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 113289682
[5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone
CID 116589106

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide?
The IUPAC name of cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide (CID 99997742) is cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide.
What is the SMILES notation for cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide?
The canonical SMILES for cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide is CS(=O)(=O)[C@@H]1CC[C@H](C(N)=S)C1.
What is the InChIKey of cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide?
The InChIKey is YEKMCNVZSUELSR-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-12(9,10)6-3-2-5(4-6)7(8)11/h5-6H,2-4H2,1H3,(H2,8,11)/t5-,6+/m0/s1.
What are the key properties of cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide?
cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide has a molecular weight of 207.32 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide is sourced from PubChem (CID 99997742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).