1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine

C9H17NS — CID 118214000

IUPAC1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine
SMILESCNC(C)SC1CC=CCC1
InChIInChI=1S/C9H17NS/c1-8(10-2)11-9-6-4-3-5-7-9/h3-4,8-10H,5-7H2,1-2H3
InChIKeyMWHJUTFLOJUPIX-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.39
Rot. Bonds3

About 1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine

1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine (PubChem CID 118214000) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine
PubChem CID118214000
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine
SMILESCNC(C)SC1CC=CCC1
InChIInChI=1S/C9H17NS/c1-8(10-2)11-9-6-4-3-5-7-9/h3-4,8-10H,5-7H2,1-2H3
InChIKeyMWHJUTFLOJUPIX-UHFFFAOYSA-N
XLogP2.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine?
The IUPAC name of 1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine (CID 118214000) is 1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine.
What is the SMILES notation for 1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine?
The canonical SMILES for 1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine is CNC(C)SC1CC=CCC1.
What is the InChIKey of 1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine?
The InChIKey is MWHJUTFLOJUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(10-2)11-9-6-4-3-5-7-9/h3-4,8-10H,5-7H2,1-2H3.
What are the key properties of 1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine?
1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine has a molecular weight of 171.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-ylsulfanyl-N-methylethanamine is sourced from PubChem (CID 118214000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).