4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol

C20H26O4S — CID 42604877

IUPAC4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol
SMILESCOc1ccc(OC)c2c(OC)c(C(S)CC=C(C)C)cc(OC)c12
InChIInChI=1S/C20H26O4S/c1-12(2)7-10-17(25)13-11-16(23-5)18-14(21-3)8-9-15(22-4)19(18)20(13)24-6/h7-9,11,17,25H,10H2,1-6H3
InChIKeyWZZCDAGDPIWYDQ-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.20
Rot. Bonds7

About 4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol

4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol (PubChem CID 42604877) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol.

Molecular Properties

Compound Name4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol
PubChem CID42604877
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol
SMILESCOc1ccc(OC)c2c(OC)c(C(S)CC=C(C)C)cc(OC)c12
InChIInChI=1S/C20H26O4S/c1-12(2)7-10-17(25)13-11-16(23-5)18-14(21-3)8-9-15(22-4)19(18)20(13)24-6/h7-9,11,17,25H,10H2,1-6H3
InChIKeyWZZCDAGDPIWYDQ-UHFFFAOYSA-N
XLogP5.20
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-en-1-ol
CID 118539077
[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate
CID 141292091
4-methyl-N-phenylmethoxy-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-en-1-imine
CID 141167060
[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate
CID 118539095
5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol
CID 135398413
[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate
CID 118539093
2-(1-azidopentyl)-1,4,5,8-tetramethoxynaphthalene
CID 142629366
1,4,5,8-tetramethoxynaphthalene
CID 10220551
1-(4,5,8-trimethoxynaphthalen-1-yl)propan-1-ol
CID 139659328
1,4,5,8-tetramethoxynaphthalene-2-carboxamide
CID 15362247
2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene
CID 21468102
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol?
The IUPAC name of 4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol (CID 42604877) is 4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol.
What is the SMILES notation for 4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol?
The canonical SMILES for 4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol is COc1ccc(OC)c2c(OC)c(C(S)CC=C(C)C)cc(OC)c12.
What is the InChIKey of 4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol?
The InChIKey is WZZCDAGDPIWYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4S/c1-12(2)7-10-17(25)13-11-16(23-5)18-14(21-3)8-9-15(22-4)19(18)20(13)24-6/h7-9,11,17,25H,10H2,1-6H3.
What are the key properties of 4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol?
4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol has a molecular weight of 362.49 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol is sourced from PubChem (CID 42604877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).