(Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene

C21H35NS — CID 142933319

IUPAC(Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene
SMILESC=C.C=C(C)C(=C/C1CCCC1)/C(/C=N\C(C)SCCC)=C/C
InChIInChI=1S/C19H31NS.C2H4/c1-6-12-21-16(5)20-14-18(7-2)19(15(3)4)13-17-10-8-9-11-17;1-2/h7,13-14,16-17H,3,6,8-12H2,1-2,4-5H3;1-2H2/b18-7+,19-13-,20-14-;
InChIKeyAEXXKWSNXFYVKL-XQEODPFVSA-N
MW333.59 g/mol
LogP6.99
Rot. Bonds8

About (Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene

(Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene (PubChem CID 142933319) has the molecular formula C21H35NS and a molecular weight of 333.59 g/mol. Its IUPAC name is (Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene.

Molecular Properties

Compound Name(Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene
PubChem CID142933319
Molecular FormulaC21H35NS
Molecular Weight333.59 g/mol
Exact Mass333.25
IUPAC Name(Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene
SMILESC=C.C=C(C)C(=C/C1CCCC1)/C(/C=N\C(C)SCCC)=C/C
InChIInChI=1S/C19H31NS.C2H4/c1-6-12-21-16(5)20-14-18(7-2)19(15(3)4)13-17-10-8-9-11-17;1-2/h7,13-14,16-17H,3,6,8-12H2,1-2,4-5H3;1-2H2/b18-7+,19-13-,20-14-;
InChIKeyAEXXKWSNXFYVKL-XQEODPFVSA-N
XLogP6.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.59
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane
CID 143703437
(Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine
CID 142933320

Frequently Asked Questions

What is the IUPAC name of (Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene?
The IUPAC name of (Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene (CID 142933319) is (Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene.
What is the SMILES notation for (Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene?
The canonical SMILES for (Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene is C=C.C=C(C)C(=C/C1CCCC1)/C(/C=N\C(C)SCCC)=C/C.
What is the InChIKey of (Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene?
The InChIKey is AEXXKWSNXFYVKL-XQEODPFVSA-N. The full InChI is InChI=1S/C19H31NS.C2H4/c1-6-12-21-16(5)20-14-18(7-2)19(15(3)4)13-17-10-8-9-11-17;1-2/h7,13-14,16-17H,3,6,8-12H2,1-2,4-5H3;1-2H2/b18-7+,19-13-,20-14-;.
What are the key properties of (Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene?
(Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene has a molecular weight of 333.59 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene is sourced from PubChem (CID 142933319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).