ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine

C12H23NS — CID 163392985

IUPACethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine
SMILESC=C(C)C(=C/NC)/C(=C\C)SC.CC
InChIInChI=1S/C10H17NS.C2H6/c1-6-10(12-5)9(7-11-4)8(2)3;1-2/h6-7,11H,2H2,1,3-5H3;1-2H3/b9-7-,10-6+;
InChIKeyDBIMMZCVEXBKEA-JMHWBOTOSA-N
MW213.39 g/mol
LogP3.96
Rot. Bonds4

About ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine

ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine (PubChem CID 163392985) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Nameethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine
PubChem CID163392985
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Nameethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine
SMILESC=C(C)C(=C/NC)/C(=C\C)SC.CC
InChIInChI=1S/C10H17NS.C2H6/c1-6-10(12-5)9(7-11-4)8(2)3;1-2/h6-7,11H,2H2,1,3-5H3;1-2H3/b9-7-,10-6+;
InChIKeyDBIMMZCVEXBKEA-JMHWBOTOSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine with MolForge

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Related Compounds

(1Z,4Z,6Z)-3-methylidene-2-methylsulfanylocta-1,4,6-trien-1-amine
CID 89004193
(1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine
CID 90048225
5-[(3Z)-hexa-1,3,5-trien-2-yl]-2,3-dihydro-1,3-thiazole
CID 117633512
(1Z)-N-methyl-1-[(2E)-2-prop-2-enylidenethiophen-3-ylidene]methanamine
CID 135270720
(1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine
CID 143086570
(Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane
CID 143996251
Ethane;4-ethenylsulfanyl-5-methyl-1,2-dihydropyridine
CID 144001795
ethane;(1Z,3E)-2-methyl-3-methylsulfanylpenta-1,3-dien-1-amine
CID 144001812
ethane;(3E)-N-methyl-2-methylidene-4-(methylsulfanylmethyl)hexa-3,5-dien-1-amine
CID 144470946
6-[(E)-but-2-en-2-yl]-3,4-dihydro-2H-1,4-thiazine;ethane
CID 144852883
(1E,3E)-N,4,5-trimethyl-1-methylsulfanylhexa-1,3,5-trien-1-amine
CID 144901538
ethane;(E)-[(3Z)-3-ethylidene-5-methylthiophen-2-ylidene]methanamine
CID 145628443

Frequently Asked Questions

What is the IUPAC name of ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine?
The IUPAC name of ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine (CID 163392985) is ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine.
What is the SMILES notation for ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine?
The canonical SMILES for ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine is C=C(C)C(=C/NC)/C(=C\C)SC.CC.
What is the InChIKey of ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine?
The InChIKey is DBIMMZCVEXBKEA-JMHWBOTOSA-N. The full InChI is InChI=1S/C10H17NS.C2H6/c1-6-10(12-5)9(7-11-4)8(2)3;1-2/h6-7,11H,2H2,1,3-5H3;1-2H3/b9-7-,10-6+;.
What are the key properties of ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine?
ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine has a molecular weight of 213.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine is sourced from PubChem (CID 163392985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).