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

C11H19NS — CID 156645078

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine
SMILESC=C/C=C(\C=C)SCCCCNC
InChIInChI=1S/C11H19NS/c1-4-8-11(5-2)13-10-7-6-9-12-3/h4-5,8,12H,1-2,6-7,9-10H2,3H3/b11-8+
InChIKeyIJCNFHSRTDHKRA-DHZHZOJOSA-N
MW197.35 g/mol
LogP2.98
Rot. Bonds8

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

4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine (PubChem CID 156645078) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine
PubChem CID156645078
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine
SMILESC=C/C=C(\C=C)SCCCCNC
InChIInChI=1S/C11H19NS/c1-4-8-11(5-2)13-10-7-6-9-12-3/h4-5,8,12H,1-2,6-7,9-10H2,3H3/b11-8+
InChIKeyIJCNFHSRTDHKRA-DHZHZOJOSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine (CID 156645078) is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine is C=C/C=C(\C=C)SCCCCNC.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine?
The InChIKey is IJCNFHSRTDHKRA-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H19NS/c1-4-8-11(5-2)13-10-7-6-9-12-3/h4-5,8,12H,1-2,6-7,9-10H2,3H3/b11-8+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine?
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine has a molecular weight of 197.35 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine is sourced from PubChem (CID 156645078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).