(5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine

C17H23NS — CID 89222203

IUPAC(5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine
SMILESC=C=C(S/C=C(\C)[C@H](C)CC)C(/C=C\C=C)=N/C=C
InChIInChI=1S/C17H23NS/c1-7-11-12-16(18-10-4)17(9-3)19-13-15(6)14(5)8-2/h7,10-14H,1,3-4,8H2,2,5-6H3/b12-11-,15-13+,18-16+/t14-/m1/s1
InChIKeyDRCKUJQGCCDWGG-UJLKGJEXSA-N
MW273.45 g/mol
LogP5.66
Rot. Bonds8

About (5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine

(5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine (PubChem CID 89222203) has the molecular formula C17H23NS and a molecular weight of 273.45 g/mol. Its IUPAC name is (5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine.

Molecular Properties

Compound Name(5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine
PubChem CID89222203
Molecular FormulaC17H23NS
Molecular Weight273.45 g/mol
Exact Mass273.16
IUPAC Name(5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine
SMILESC=C=C(S/C=C(\C)[C@H](C)CC)C(/C=C\C=C)=N/C=C
InChIInChI=1S/C17H23NS/c1-7-11-12-16(18-10-4)17(9-3)19-13-15(6)14(5)8-2/h7,10-14H,1,3-4,8H2,2,5-6H3/b12-11-,15-13+,18-16+/t14-/m1/s1
InChIKeyDRCKUJQGCCDWGG-UJLKGJEXSA-N
XLogP5.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine?
The IUPAC name of (5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine (CID 89222203) is (5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine.
What is the SMILES notation for (5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine?
The canonical SMILES for (5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine is C=C=C(S/C=C(\C)[C@H](C)CC)C(/C=C\C=C)=N/C=C.
What is the InChIKey of (5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine?
The InChIKey is DRCKUJQGCCDWGG-UJLKGJEXSA-N. The full InChI is InChI=1S/C17H23NS/c1-7-11-12-16(18-10-4)17(9-3)19-13-15(6)14(5)8-2/h7,10-14H,1,3-4,8H2,2,5-6H3/b12-11-,15-13+,18-16+/t14-/m1/s1.
What are the key properties of (5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine?
(5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine has a molecular weight of 273.45 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine is sourced from PubChem (CID 89222203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).