N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine

C8H13NS — CID 142099177

IUPACN-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine
SMILESC=C/C=C\C=C(/C)SNC
InChIInChI=1S/C8H13NS/c1-4-5-6-7-8(2)10-9-3/h4-7,9H,1H2,2-3H3/b6-5-,8-7+
InChIKeyLRLKJJKEPVBCOX-IGTJQSIKSA-N
MW155.27 g/mol
LogP2.50
Rot. Bonds4

About N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine

N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine (PubChem CID 142099177) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine
PubChem CID142099177
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC NameN-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine
SMILESC=C/C=C\C=C(/C)SNC
InChIInChI=1S/C8H13NS/c1-4-5-6-7-8(2)10-9-3/h4-7,9H,1H2,2-3H3/b6-5-,8-7+
InChIKeyLRLKJJKEPVBCOX-IGTJQSIKSA-N
XLogP2.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-hepta-2,4,6-trien-2-ol
CID 173388700
6-methoxyhepta-1,3,5-triene
CID 90882924
6-bromohepta-1,3,5-triene
CID 123654102
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene
CID 89006398
methyl 2-ethenylhepta-2,4,6-trienoate
CID 91067832
(4E,6Z)-4-methylnona-1,4,6,8-tetraen-2-amine
CID 155465991
(3Z,5Z,7E)-6-methylnona-1,3,5,7-tetraene
CID 144512529
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene
CID 145396267
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886
(3E,5Z)-3-methylocta-3,5,7-trien-1-ol
CID 89264860
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methylcyclohexane
CID 143379615

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine?
The IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine (CID 142099177) is N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine is C=C/C=C\C=C(/C)SNC.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine?
The InChIKey is LRLKJJKEPVBCOX-IGTJQSIKSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-5-6-7-8(2)10-9-3/h4-7,9H,1H2,2-3H3/b6-5-,8-7+.
What are the key properties of N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine?
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine has a molecular weight of 155.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine is sourced from PubChem (CID 142099177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).