(4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole

C21H33NS — CID 167215602

IUPAC(4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole
SMILESC=C/C(=C1/CC(SC(=C)C)=N/C1=C(/C)CC)C(CCC)CCC
InChIInChI=1S/C21H33NS/c1-8-12-17(13-9-2)18(11-4)19-14-20(23-15(5)6)22-21(19)16(7)10-3/h11,17H,4-5,8-10,12-14H2,1-3,6-7H3/b19-18+,21-16-
InChIKeyGJTBSZOCCFFZHK-TZQIDUBDSA-N
MW331.57 g/mol
LogP7.44
Rot. Bonds8

About (4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole

(4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole (PubChem CID 167215602) has the molecular formula C21H33NS and a molecular weight of 331.57 g/mol. Its IUPAC name is (4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole.

Molecular Properties

Compound Name(4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole
PubChem CID167215602
Molecular FormulaC21H33NS
Molecular Weight331.57 g/mol
Exact Mass331.23
IUPAC Name(4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole
SMILESC=C/C(=C1/CC(SC(=C)C)=N/C1=C(/C)CC)C(CCC)CCC
InChIInChI=1S/C21H33NS/c1-8-12-17(13-9-2)18(11-4)19-14-20(23-15(5)6)22-21(19)16(7)10-3/h11,17H,4-5,8-10,12-14H2,1-3,6-7H3/b19-18+,21-16-
InChIKeyGJTBSZOCCFFZHK-TZQIDUBDSA-N
XLogP7.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole?
The IUPAC name of (4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole (CID 167215602) is (4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole.
What is the SMILES notation for (4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole?
The canonical SMILES for (4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole is C=C/C(=C1/CC(SC(=C)C)=N/C1=C(/C)CC)C(CCC)CCC.
What is the InChIKey of (4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole?
The InChIKey is GJTBSZOCCFFZHK-TZQIDUBDSA-N. The full InChI is InChI=1S/C21H33NS/c1-8-12-17(13-9-2)18(11-4)19-14-20(23-15(5)6)22-21(19)16(7)10-3/h11,17H,4-5,8-10,12-14H2,1-3,6-7H3/b19-18+,21-16-.
What are the key properties of (4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole?
(4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole has a molecular weight of 331.57 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole is sourced from PubChem (CID 167215602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).