ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine

C15H23NS — CID 142464994

IUPACethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine
SMILESC=C/C=C(\C=C)Sc1ccccc1.CC.CN
InChIInChI=1S/C12H12S.C2H6.CH5N/c1-3-8-11(4-2)13-12-9-6-5-7-10-12;2*1-2/h3-10H,1-2H2;1-2H3;2H2,1H3/b11-8+;;
InChIKeyPJFJOWYINASOGJ-OHENRDTHSA-N
MW249.42 g/mol
LogP4.64
Rot. Bonds4

About ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine

ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine (PubChem CID 142464994) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine.

Molecular Properties

Compound Nameethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine
PubChem CID142464994
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Nameethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine
SMILESC=C/C=C(\C=C)Sc1ccccc1.CC.CN
InChIInChI=1S/C12H12S.C2H6.CH5N/c1-3-8-11(4-2)13-12-9-6-5-7-10-12;2*1-2/h3-10H,1-2H2;1-2H3;2H2,1H3/b11-8+;;
InChIKeyPJFJOWYINASOGJ-OHENRDTHSA-N
XLogP4.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
CID 145144491
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
CID 144677177
penta-1,3-dien-3-ylsulfanylbenzene
CID 74034307
S-phenyl prop-2-enethioate
CID 10940854
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene
CID 142317900
(Z)-2-phenylsulfanylbut-2-enal
CID 12617824
N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline
CID 142288437
dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium
CID 102388926
[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene
CID 167148122
ethane;[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane
CID 163386323
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene
CID 142233164

Frequently Asked Questions

What is the IUPAC name of ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine?
The IUPAC name of ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine (CID 142464994) is ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine.
What is the SMILES notation for ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine?
The canonical SMILES for ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine is C=C/C=C(\C=C)Sc1ccccc1.CC.CN.
What is the InChIKey of ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine?
The InChIKey is PJFJOWYINASOGJ-OHENRDTHSA-N. The full InChI is InChI=1S/C12H12S.C2H6.CH5N/c1-3-8-11(4-2)13-12-9-6-5-7-10-12;2*1-2/h3-10H,1-2H2;1-2H3;2H2,1H3/b11-8+;;.
What are the key properties of ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine?
ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine has a molecular weight of 249.42 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine is sourced from PubChem (CID 142464994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).