S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate

C9H17NO2S — CID 41097231

IUPACS-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate
SMILESCO[C@H]1CCCC[C@H]1NC(=O)SC
InChIInChI=1S/C9H17NO2S/c1-12-8-6-4-3-5-7(8)10-9(11)13-2/h7-8H,3-6H2,1-2H3,(H,10,11)/t7-,8+/m1/s1
InChIKeyIOTMQUJRLGPJRI-SFYZADRCSA-N
MW203.31 g/mol
LogP2.02
Rot. Bonds2

About S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate

S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate (PubChem CID 41097231) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate
PubChem CID41097231
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameS-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate
SMILESCO[C@H]1CCCC[C@H]1NC(=O)SC
InChIInChI=1S/C9H17NO2S/c1-12-8-6-4-3-5-7(8)10-9(11)13-2/h7-8H,3-6H2,1-2H3,(H,10,11)/t7-,8+/m1/s1
InChIKeyIOTMQUJRLGPJRI-SFYZADRCSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate?
The IUPAC name of S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate (CID 41097231) is S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate.
What is the SMILES notation for S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate?
The canonical SMILES for S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate is CO[C@H]1CCCC[C@H]1NC(=O)SC.
What is the InChIKey of S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate?
The InChIKey is IOTMQUJRLGPJRI-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-12-8-6-4-3-5-7(8)10-9(11)13-2/h7-8H,3-6H2,1-2H3,(H,10,11)/t7-,8+/m1/s1.
What are the key properties of S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate?
S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate has a molecular weight of 203.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate is sourced from PubChem (CID 41097231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).