ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine

C14H29NOS — CID 143722804

IUPACethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine
SMILESC=C/C(=C\C(=C)CCS(C)=O)NC.CC.CC
InChIInChI=1S/C10H17NOS.2C2H6/c1-5-10(11-3)8-9(2)6-7-13(4)12;2*1-2/h5,8,11H,1-2,6-7H2,3-4H3;2*1-2H3/b10-8+;;
InChIKeyIOYFQPXLPNGZNI-PIHABLKOSA-N
MW259.46 g/mol
LogP3.65
Rot. Bonds6

About ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine

ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine (PubChem CID 143722804) has the molecular formula C14H29NOS and a molecular weight of 259.46 g/mol. Its IUPAC name is ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine.

Molecular Properties

Compound Nameethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine
PubChem CID143722804
Molecular FormulaC14H29NOS
Molecular Weight259.46 g/mol
Exact Mass259.20
IUPAC Nameethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine
SMILESC=C/C(=C\C(=C)CCS(C)=O)NC.CC.CC
InChIInChI=1S/C10H17NOS.2C2H6/c1-5-10(11-3)8-9(2)6-7-13(4)12;2*1-2/h5,8,11H,1-2,6-7H2,3-4H3;2*1-2H3/b10-8+;;
InChIKeyIOYFQPXLPNGZNI-PIHABLKOSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
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 ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine?
The IUPAC name of ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine (CID 143722804) is ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine.
What is the SMILES notation for ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine?
The canonical SMILES for ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine is C=C/C(=C\C(=C)CCS(C)=O)NC.CC.CC.
What is the InChIKey of ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine?
The InChIKey is IOYFQPXLPNGZNI-PIHABLKOSA-N. The full InChI is InChI=1S/C10H17NOS.2C2H6/c1-5-10(11-3)8-9(2)6-7-13(4)12;2*1-2/h5,8,11H,1-2,6-7H2,3-4H3;2*1-2H3/b10-8+;;.
What are the key properties of ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine?
ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine has a molecular weight of 259.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine is sourced from PubChem (CID 143722804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).