cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

C11H13NO2S2 — CID 99999892

IUPACcis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@H]2C(N)=S)cc1
InChIInChI=1S/C11H13NO2S2/c1-7-2-4-8(5-3-7)16(13,14)10-6-9(10)11(12)15/h2-5,9-10H,6H2,1H3,(H2,12,15)/t9-,10+/m1/s1
InChIKeyUDBGWPCFMTXLGP-ZJUUUORDSA-N
MW255.36 g/mol
LogP1.44
Rot. Bonds3

About cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (PubChem CID 99999892) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
PubChem CID99999892
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Namecis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@H]2C(N)=S)cc1
InChIInChI=1S/C11H13NO2S2/c1-7-2-4-8(5-3-7)16(13,14)10-6-9(10)11(12)15/h2-5,9-10H,6H2,1H3,(H2,12,15)/t9-,10+/m1/s1
InChIKeyUDBGWPCFMTXLGP-ZJUUUORDSA-N
XLogP1.44
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.44
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

[(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 99999683
cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
CID 89149050
trans-(1R,2R)-2-(4-methylphenyl)sulfonylcyclopentan-1-ol
CID 13212964
1-(2-iodocyclopentyl)sulfonyl-4-methylbenzene
CID 12556444
(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane
CID 102426584
2-methyl-3-(4-methylphenyl)sulfonylcyclopentan-1-amine
CID 64906105
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858872
trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999847
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999874
cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999871
2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 102570935

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The IUPAC name of cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (CID 99999892) is cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is Cc1ccc(S(=O)(=O)[C@H]2C[C@H]2C(N)=S)cc1.
What is the InChIKey of cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The InChIKey is UDBGWPCFMTXLGP-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-7-2-4-8(5-3-7)16(13,14)10-6-9(10)11(12)15/h2-5,9-10H,6H2,1H3,(H2,12,15)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide has a molecular weight of 255.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 99999892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).