ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine

C13H25NS — CID 156645077

IUPACethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine
SMILESC=C/C=C(\C=C)SCCCCNC.CC
InChIInChI=1S/C11H19NS.C2H6/c1-4-8-11(5-2)13-10-7-6-9-12-3;1-2/h4-5,8,12H,1-2,6-7,9-10H2,3H3;1-2H3/b11-8+;
InChIKeyWYENWVFGDXQPGC-YGCVIUNWSA-N
MW227.42 g/mol
LogP4.00
Rot. Bonds8

About ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine (PubChem CID 156645077) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine
PubChem CID156645077
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine
SMILESC=C/C=C(\C=C)SCCCCNC.CC
InChIInChI=1S/C11H19NS.C2H6/c1-4-8-11(5-2)13-10-7-6-9-12-3;1-2/h4-5,8,12H,1-2,6-7,9-10H2,3H3;1-2H3/b11-8+;
InChIKeyWYENWVFGDXQPGC-YGCVIUNWSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z,6E)-N-methyl-7-propylsulfanylocta-2,4,6-trien-1-amine
CID 88269467
(2E,4Z)-5-ethylsulfanyl-N-methylpenta-2,4-dien-1-amine
CID 134365679
2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane
CID 142050363
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene
CID 142488130
1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine
CID 142873329
3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine
CID 155002060
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
CID 156645135
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine
CID 156645136
butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
CID 156645137
(6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine
CID 166865823
N-pentyl-4-prop-2-enylsulfanylpentan-1-amine
CID 173230807
N-methyl-3-prop-2-enylsulfanylpropan-1-amine
CID 13493112

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine?
The IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine (CID 156645077) is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine.
What is the SMILES notation for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine?
The canonical SMILES for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine is C=C/C=C(\C=C)SCCCCNC.CC.
What is the InChIKey of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine?
The InChIKey is WYENWVFGDXQPGC-YGCVIUNWSA-N. The full InChI is InChI=1S/C11H19NS.C2H6/c1-4-8-11(5-2)13-10-7-6-9-12-3;1-2/h4-5,8,12H,1-2,6-7,9-10H2,3H3;1-2H3/b11-8+;.
What are the key properties of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine?
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine has a molecular weight of 227.42 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine is sourced from PubChem (CID 156645077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).