S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate

C9H16ClNOS — CID 51415768

IUPACS-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate
SMILESCCSC(=O)N[C@@H]1CCCC[C@H]1Cl
InChIInChI=1S/C9H16ClNOS/c1-2-13-9(12)11-8-6-4-3-5-7(8)10/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeySCRPTDDKWJMCPI-HTQZYQBOSA-N
MW221.75 g/mol
LogP3.00
Rot. Bonds2

About S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate

S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate (PubChem CID 51415768) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate
PubChem CID51415768
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC NameS-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate
SMILESCCSC(=O)N[C@@H]1CCCC[C@H]1Cl
InChIInChI=1S/C9H16ClNOS/c1-2-13-9(12)11-8-6-4-3-5-7(8)10/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeySCRPTDDKWJMCPI-HTQZYQBOSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl N-[(2S)-2-chlorocyclohexyl]carbamothioate
CID 18529331
N-[(2R)-2-chlorocyclohexyl]acetamide
CID 18526491
N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide
CID 114301240
S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate
CID 90184216
3-chloro-N-[(2S)-2-chlorocyclohexyl]propanamide
CID 18526970
N-(2-chlorocyclopentyl)nonanamide
CID 106443674
N-(2-chlorocyclopentyl)dodecanamide
CID 106444076
N-(2-chlorocyclohexyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 114301118
N-(2-chlorocyclopentyl)-3-cyclopentylpropanamide
CID 106444163
N-(2-chlorocyclohexyl)-2-methyl-2-methylsulfonylpropanamide
CID 114301161
N-[(1S,2S)-2-chlorocyclohexyl]piperidine-1-carboxamide
CID 40530963
N-(2-chlorocyclohexyl)-3,5,5-trimethylhexanamide
CID 114189113

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate?
The IUPAC name of S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate (CID 51415768) is S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate.
What is the SMILES notation for S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate?
The canonical SMILES for S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate is CCSC(=O)N[C@@H]1CCCC[C@H]1Cl.
What is the InChIKey of S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate?
The InChIKey is SCRPTDDKWJMCPI-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-2-13-9(12)11-8-6-4-3-5-7(8)10/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1.
What are the key properties of S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate?
S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate has a molecular weight of 221.75 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate is sourced from PubChem (CID 51415768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).