ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide

C10H21NO2S — CID 171543267

IUPACethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide
SMILESCC.COC1(C(=O)NS)CCCCC1
InChIInChI=1S/C8H15NO2S.C2H6/c1-11-8(7(10)9-12)5-3-2-4-6-8;1-2/h12H,2-6H2,1H3,(H,9,10);1-2H3
InChIKeyZYSJABWPWDFRCQ-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.32
Rot. Bonds2

About ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide

ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide (PubChem CID 171543267) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nameethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide
PubChem CID171543267
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Nameethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide
SMILESCC.COC1(C(=O)NS)CCCCC1
InChIInChI=1S/C8H15NO2S.C2H6/c1-11-8(7(10)9-12)5-3-2-4-6-8;1-2/h12H,2-6H2,1H3,(H,9,10);1-2H3
InChIKeyZYSJABWPWDFRCQ-UHFFFAOYSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide?
The IUPAC name of ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide (CID 171543267) is ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide.
What is the SMILES notation for ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide?
The canonical SMILES for ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide is CC.COC1(C(=O)NS)CCCCC1.
What is the InChIKey of ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide?
The InChIKey is ZYSJABWPWDFRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S.C2H6/c1-11-8(7(10)9-12)5-3-2-4-6-8;1-2/h12H,2-6H2,1H3,(H,9,10);1-2H3.
What are the key properties of ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide?
ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide has a molecular weight of 219.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide is sourced from PubChem (CID 171543267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).