N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine

C9H17NS — CID 126659234

IUPACN,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine
SMILESC=C(C)CC(SC)C(=C)NC
InChIInChI=1S/C9H17NS/c1-7(2)6-9(11-5)8(3)10-4/h9-10H,1,3,6H2,2,4-5H3
InChIKeyAXICASRFANDJDO-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.42
Rot. Bonds5

About N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine

N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine (PubChem CID 126659234) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine.

Molecular Properties

Compound NameN,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine
PubChem CID126659234
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine
SMILESC=C(C)CC(SC)C(=C)NC
InChIInChI=1S/C9H17NS/c1-7(2)6-9(11-5)8(3)10-4/h9-10H,1,3,6H2,2,4-5H3
InChIKeyAXICASRFANDJDO-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
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,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine?
The IUPAC name of N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine (CID 126659234) is N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine.
What is the SMILES notation for N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine?
The canonical SMILES for N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine is C=C(C)CC(SC)C(=C)NC.
What is the InChIKey of N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine?
The InChIKey is AXICASRFANDJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-7(2)6-9(11-5)8(3)10-4/h9-10H,1,3,6H2,2,4-5H3.
What are the key properties of N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine?
N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine has a molecular weight of 171.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-3-methylsulfanylhexa-1,5-dien-2-amine is sourced from PubChem (CID 126659234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).