ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine

C13H25NS — CID 177018608

IUPACethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine
SMILESC=C(C)C1=C(SC)CCC(NC)C1.CC
InChIInChI=1S/C11H19NS.C2H6/c1-8(2)10-7-9(12-3)5-6-11(10)13-4;1-2/h9,12H,1,5-7H2,2-4H3;1-2H3
InChIKeyQLQRQVWIZSGOBD-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.98
Rot. Bonds3

About ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine

ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine (PubChem CID 177018608) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine.

Molecular Properties

Compound Nameethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine
PubChem CID177018608
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Nameethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine
SMILESC=C(C)C1=C(SC)CCC(NC)C1.CC
InChIInChI=1S/C11H19NS.C2H6/c1-8(2)10-7-9(12-3)5-6-11(10)13-4;1-2/h9,12H,1,5-7H2,2-4H3;1-2H3
InChIKeyQLQRQVWIZSGOBD-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine?
The IUPAC name of ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine (CID 177018608) is ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine.
What is the SMILES notation for ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine?
The canonical SMILES for ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine is C=C(C)C1=C(SC)CCC(NC)C1.CC.
What is the InChIKey of ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine?
The InChIKey is QLQRQVWIZSGOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS.C2H6/c1-8(2)10-7-9(12-3)5-6-11(10)13-4;1-2/h9,12H,1,5-7H2,2-4H3;1-2H3.
What are the key properties of ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine?
ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine is sourced from PubChem (CID 177018608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).