(5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole

C17H23NS2 — CID 134856045

IUPAC(5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole
SMILESCCS/C=c1/ccc(=C2C=CCC=C2)n1CCSCC
InChIInChI=1S/C17H23NS2/c1-3-19-13-12-18-16(14-20-4-2)10-11-17(18)15-8-6-5-7-9-15/h6-11,14H,3-5,12-13H2,1-2H3/b16-14-
InChIKeyAALHEDPQCIRUCX-PEZBUJJGSA-N
MW305.51 g/mol
LogP3.40
Rot. Bonds6

About (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole

(5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole (PubChem CID 134856045) has the molecular formula C17H23NS2 and a molecular weight of 305.51 g/mol. Its IUPAC name is (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole.

Molecular Properties

Compound Name(5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole
PubChem CID134856045
Molecular FormulaC17H23NS2
Molecular Weight305.51 g/mol
Exact Mass305.13
IUPAC Name(5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole
SMILESCCS/C=c1/ccc(=C2C=CCC=C2)n1CCSCC
InChIInChI=1S/C17H23NS2/c1-3-19-13-12-18-16(14-20-4-2)10-11-17(18)15-8-6-5-7-9-15/h6-11,14H,3-5,12-13H2,1-2H3/b16-14-
InChIKeyAALHEDPQCIRUCX-PEZBUJJGSA-N
XLogP3.40
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole with MolForge

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Related Compounds

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CID 123544689
(2E)-2-butylidene-5-methyl-1-[(E)-2-methylsulfanylprop-1-enyl]pyridine
CID 129124763
N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine
CID 130346545
5,7-dimethyl-6-propan-2-yl-2H-thieno[2,3-c]pyridine
CID 140370630
5,6,7-trimethyl-2H-thieno[2,3-c]pyridine
CID 140370633
(1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine
CID 142236057
3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane
CID 143625191
(3Z,5Z)-8-methyl-2,7,10,11-tetrahydro-1,8-benzothiazecine
CID 144033491
ethane;(2E,3E)-5-ethenyl-2-ethylidene-4,6-dimethyl-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1,4-thiazine
CID 144455317
(5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene
CID 144772315
(3Z)-N,5-dimethyl-N-(2-methylsulfanylethyl)hexa-1,3,5-trien-2-amine
CID 145648778
3,4-dimethyl-2-[(3E,5Z)-8-methylnona-3,5,7-trien-4-yl]-2H-1,3-thiazole
CID 146351729

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole?
The IUPAC name of (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole (CID 134856045) is (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole.
What is the SMILES notation for (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole?
The canonical SMILES for (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole is CCS/C=c1/ccc(=C2C=CCC=C2)n1CCSCC.
What is the InChIKey of (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole?
The InChIKey is AALHEDPQCIRUCX-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H23NS2/c1-3-19-13-12-18-16(14-20-4-2)10-11-17(18)15-8-6-5-7-9-15/h6-11,14H,3-5,12-13H2,1-2H3/b16-14-.
What are the key properties of (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole?
(5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole has a molecular weight of 305.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole is sourced from PubChem (CID 134856045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).