(Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one

C30H46O5S — CID 88785813

IUPAC(Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=S)CC(=O)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H42OS.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(28)23-26(27)24-20-17-16-18-21-24;5-3(6)1-2-4(7)8/h16-18,20-21H,2-15,19,22-23H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySRHTZMQURJQLQZ-BTJKTKAUSA-N
MW518.76 g/mol
LogP8.60
Rot. Bonds21

About (Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one

(Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one (PubChem CID 88785813) has the molecular formula C30H46O5S and a molecular weight of 518.76 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one
PubChem CID88785813
Molecular FormulaC30H46O5S
Molecular Weight518.76 g/mol
Exact Mass518.31
IUPAC Name(Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=S)CC(=O)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H42OS.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(28)23-26(27)24-20-17-16-18-21-24;5-3(6)1-2-4(7)8/h16-18,20-21H,2-15,19,22-23H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySRHTZMQURJQLQZ-BTJKTKAUSA-N
XLogP8.60
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-sulfanylidenetetradecan-1-one
CID 23346878
1-phenylheptadecan-1-one
CID 577626
(E)-but-2-enedioic acid;1-phenylpropan-1-one
CID 172758330
1-phenylnonane-1,4-dione
CID 570990
N'-octanoylbenzohydrazide
CID 4227469
N'-heptanoylbenzohydrazide
CID 4218130
N'-nonanoylbenzohydrazide
CID 5163159
but-2-enedioic acid;undecane
CID 157202832
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
ethane;1-phenylpentan-1-one
CID 143728184
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one (CID 88785813) is (Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one is CCCCCCCCCCCCCCCCCC(=S)CC(=O)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one?
The InChIKey is SRHTZMQURJQLQZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C26H42OS.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(28)23-26(27)24-20-17-16-18-21-24;5-3(6)1-2-4(7)8/h16-18,20-21H,2-15,19,22-23H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one?
(Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one has a molecular weight of 518.76 g/mol, XLogP of 8.60, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one is sourced from PubChem (CID 88785813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).