cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde

C12H23NOS — CID 166914995

IUPACcis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde
SMILESCOCCN(C)[C@@H]1CC[C@H](C)CC1C=S
InChIInChI=1S/C12H23NOS/c1-10-4-5-12(11(8-10)9-15)13(2)6-7-14-3/h9-12H,4-8H2,1-3H3/t10-,11?,12+/m0/s1
InChIKeyNZALOSDEIKPSQY-ASKATJPDSA-N
MW229.39 g/mol
LogP2.37
Rot. Bonds5

About cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde

cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde (PubChem CID 166914995) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde.

Molecular Properties

Compound Namecis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde
PubChem CID166914995
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Namecis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde
SMILESCOCCN(C)[C@@H]1CC[C@H](C)CC1C=S
InChIInChI=1S/C12H23NOS/c1-10-4-5-12(11(8-10)9-15)13(2)6-7-14-3/h9-12H,4-8H2,1-3H3/t10-,11?,12+/m0/s1
InChIKeyNZALOSDEIKPSQY-ASKATJPDSA-N
XLogP2.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde?
The IUPAC name of cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde (CID 166914995) is cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde.
What is the SMILES notation for cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde?
The canonical SMILES for cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde is COCCN(C)[C@@H]1CC[C@H](C)CC1C=S.
What is the InChIKey of cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde?
The InChIKey is NZALOSDEIKPSQY-ASKATJPDSA-N. The full InChI is InChI=1S/C12H23NOS/c1-10-4-5-12(11(8-10)9-15)13(2)6-7-14-3/h9-12H,4-8H2,1-3H3/t10-,11?,12+/m0/s1.
What are the key properties of cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde?
cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde has a molecular weight of 229.39 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde is sourced from PubChem (CID 166914995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).