ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine

C13H21NS — CID 142254647

IUPACethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine
SMILESC/C(N)=C/SCc1ccc(C)cc1.CC
InChIInChI=1S/C11H15NS.C2H6/c1-9-3-5-11(6-4-9)8-13-7-10(2)12;1-2/h3-7H,8,12H2,1-2H3;1-2H3/b10-7-;
InChIKeySKGWDZXQCQYLBY-VEZAGKLZSA-N
MW223.38 g/mol
LogP4.07
Rot. Bonds3

About ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine

ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine (PubChem CID 142254647) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine.

Molecular Properties

Compound Nameethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine
PubChem CID142254647
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Nameethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine
SMILESC/C(N)=C/SCc1ccc(C)cc1.CC
InChIInChI=1S/C11H15NS.C2H6/c1-9-3-5-11(6-4-9)8-13-7-10(2)12;1-2/h3-7H,8,12H2,1-2H3;1-2H3/b10-7-;
InChIKeySKGWDZXQCQYLBY-VEZAGKLZSA-N
XLogP4.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine?
The IUPAC name of ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine (CID 142254647) is ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine.
What is the SMILES notation for ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine?
The canonical SMILES for ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine is C/C(N)=C/SCc1ccc(C)cc1.CC.
What is the InChIKey of ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine?
The InChIKey is SKGWDZXQCQYLBY-VEZAGKLZSA-N. The full InChI is InChI=1S/C11H15NS.C2H6/c1-9-3-5-11(6-4-9)8-13-7-10(2)12;1-2/h3-7H,8,12H2,1-2H3;1-2H3/b10-7-;.
What are the key properties of ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine?
ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine has a molecular weight of 223.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-1-[(4-methylphenyl)methylsulfanyl]prop-1-en-2-amine is sourced from PubChem (CID 142254647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).