(3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine

C8H15NOS — CID 142180502

IUPAC(3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine
SMILESC=C/C=C(\SC)C(N)COC
InChIInChI=1S/C8H15NOS/c1-4-5-8(11-3)7(9)6-10-2/h4-5,7H,1,6,9H2,2-3H3/b8-5-
InChIKeyNCWHNMVVJWIPPN-YVMONPNESA-N
MW173.28 g/mol
LogP1.39
Rot. Bonds5

About (3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine

(3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine (PubChem CID 142180502) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is (3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine.

Molecular Properties

Compound Name(3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine
PubChem CID142180502
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name(3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine
SMILESC=C/C=C(\SC)C(N)COC
InChIInChI=1S/C8H15NOS/c1-4-5-8(11-3)7(9)6-10-2/h4-5,7H,1,6,9H2,2-3H3/b8-5-
InChIKeyNCWHNMVVJWIPPN-YVMONPNESA-N
XLogP1.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine?
The IUPAC name of (3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine (CID 142180502) is (3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine.
What is the SMILES notation for (3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine?
The canonical SMILES for (3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine is C=C/C=C(\SC)C(N)COC.
What is the InChIKey of (3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine?
The InChIKey is NCWHNMVVJWIPPN-YVMONPNESA-N. The full InChI is InChI=1S/C8H15NOS/c1-4-5-8(11-3)7(9)6-10-2/h4-5,7H,1,6,9H2,2-3H3/b8-5-.
What are the key properties of (3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine?
(3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine has a molecular weight of 173.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine is sourced from PubChem (CID 142180502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).