(2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine

C9H17NS — CID 155197761

IUPAC(2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine
SMILESC/C=C/C=C(/CN(C)C)SC
InChIInChI=1S/C9H17NS/c1-5-6-7-9(11-4)8-10(2)3/h5-7H,8H2,1-4H3/b6-5+,9-7-
InChIKeyCYEFCIUTIIGNMT-UQIVLYAPSA-N
MW171.31 g/mol
LogP2.37
Rot. Bonds4

About (2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine

(2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine (PubChem CID 155197761) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine
PubChem CID155197761
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine
SMILESC/C=C/C=C(/CN(C)C)SC
InChIInChI=1S/C9H17NS/c1-5-6-7-9(11-4)8-10(2)3/h5-7H,8H2,1-4H3/b6-5+,9-7-
InChIKeyCYEFCIUTIIGNMT-UQIVLYAPSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine?
The IUPAC name of (2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine (CID 155197761) is (2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine.
What is the SMILES notation for (2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine?
The canonical SMILES for (2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine is C/C=C/C=C(/CN(C)C)SC.
What is the InChIKey of (2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine?
The InChIKey is CYEFCIUTIIGNMT-UQIVLYAPSA-N. The full InChI is InChI=1S/C9H17NS/c1-5-6-7-9(11-4)8-10(2)3/h5-7H,8H2,1-4H3/b6-5+,9-7-.
What are the key properties of (2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine?
(2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N,N-dimethyl-2-methylsulfanylhexa-2,4-dien-1-amine is sourced from PubChem (CID 155197761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).