acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene

C20H34S — CID 142845646

IUPACacetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene
SMILESC#C.C/C=C\C.CC.CCSCCc1ccc(CC)cc1
InChIInChI=1S/C12H18S.C4H8.C2H6.C2H2/c1-3-11-5-7-12(8-6-11)9-10-13-4-2;1-3-4-2;2*1-2/h5-8H,3-4,9-10H2,1-2H3;3-4H,1-2H3;1-2H3;1-2H/b;4-3-;;
InChIKeyKYBKSKXBOGVSJZ-MECAPONASA-N
MW306.56 g/mol
LogP6.40
Rot. Bonds5

About acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene

acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene (PubChem CID 142845646) has the molecular formula C20H34S and a molecular weight of 306.56 g/mol. Its IUPAC name is acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene.

Molecular Properties

Compound Nameacetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene
PubChem CID142845646
Molecular FormulaC20H34S
Molecular Weight306.56 g/mol
Exact Mass306.24
IUPAC Nameacetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene
SMILESC#C.C/C=C\C.CC.CCSCCc1ccc(CC)cc1
InChIInChI=1S/C12H18S.C4H8.C2H6.C2H2/c1-3-11-5-7-12(8-6-11)9-10-13-4-2;1-3-4-2;2*1-2/h5-8H,3-4,9-10H2,1-2H3;3-4H,1-2H3;1-2H3;1-2H/b;4-3-;;
InChIKeyKYBKSKXBOGVSJZ-MECAPONASA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene?
The IUPAC name of acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene (CID 142845646) is acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene.
What is the SMILES notation for acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene?
The canonical SMILES for acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene is C#C.C/C=C\C.CC.CCSCCc1ccc(CC)cc1.
What is the InChIKey of acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene?
The InChIKey is KYBKSKXBOGVSJZ-MECAPONASA-N. The full InChI is InChI=1S/C12H18S.C4H8.C2H6.C2H2/c1-3-11-5-7-12(8-6-11)9-10-13-4-2;1-3-4-2;2*1-2/h5-8H,3-4,9-10H2,1-2H3;3-4H,1-2H3;1-2H3;1-2H/b;4-3-;;.
What are the key properties of acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene?
acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene has a molecular weight of 306.56 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-but-2-ene;ethane;1-ethyl-4-(2-ethylsulfanylethyl)benzene is sourced from PubChem (CID 142845646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).