N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine

C9H17NS — CID 138600963

IUPACN,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine
SMILESC=CC(CC(=C)N(C)C)SC
InChIInChI=1S/C9H17NS/c1-6-9(11-5)7-8(2)10(3)4/h6,9H,1-2,7H2,3-5H3
InChIKeyAENLHWVYUQWIOA-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.37
Rot. Bonds5

About N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine

N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine (PubChem CID 138600963) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine
PubChem CID138600963
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine
SMILESC=CC(CC(=C)N(C)C)SC
InChIInChI=1S/C9H17NS/c1-6-9(11-5)7-8(2)10(3)4/h6,9H,1-2,7H2,3-5H3
InChIKeyAENLHWVYUQWIOA-UHFFFAOYSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine?
The IUPAC name of N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine (CID 138600963) is N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine.
What is the SMILES notation for N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine?
The canonical SMILES for N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine is C=CC(CC(=C)N(C)C)SC.
What is the InChIKey of N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine?
The InChIKey is AENLHWVYUQWIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-6-9(11-5)7-8(2)10(3)4/h6,9H,1-2,7H2,3-5H3.
What are the key properties of N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine?
N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine has a molecular weight of 171.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-methylsulfanylhexa-1,5-dien-2-amine is sourced from PubChem (CID 138600963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).