(Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol

C35H42O2S2 — CID 159112081

IUPAC(Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol
SMILESCC/C=C(\O)c1c2c(c(-c3ccc(CC(CC)CCCC)o3)c3cc(C(C)c4ccccc4)sc13)SC(C)C2
InChIInChI=1S/C35H42O2S2/c1-6-9-14-24(8-3)20-26-17-18-30(37-26)33-28-21-31(23(5)25-15-11-10-12-16-25)39-34(28)32(29(36)13-7-2)27-19-22(4)38-35(27)33/h10-13,15-18,21-24,36H,6-9,14,19-20H2,1-5H3/b29-13-
InChIKeyKEPWSFKJGKSFTF-DBFSUHOCSA-N
MW558.85 g/mol
LogP11.42
Rot. Bonds11

About (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol

(Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol (PubChem CID 159112081) has the molecular formula C35H42O2S2 and a molecular weight of 558.85 g/mol. Its IUPAC name is (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol.

Molecular Properties

Compound Name(Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol
PubChem CID159112081
Molecular FormulaC35H42O2S2
Molecular Weight558.85 g/mol
Exact Mass558.26
IUPAC Name(Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol
SMILESCC/C=C(\O)c1c2c(c(-c3ccc(CC(CC)CCCC)o3)c3cc(C(C)c4ccccc4)sc13)SC(C)C2
InChIInChI=1S/C35H42O2S2/c1-6-9-14-24(8-3)20-26-17-18-30(37-26)33-28-21-31(23(5)25-15-11-10-12-16-25)39-34(28)32(29(36)13-7-2)27-19-22(4)38-35(27)33/h10-13,15-18,21-24,36H,6-9,14,19-20H2,1-5H3/b29-13-
InChIKeyKEPWSFKJGKSFTF-DBFSUHOCSA-N
XLogP11.42
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan
CID 102135072
10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one
CID 148625474
(Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 102341574
2-(2-ethylhexyl)benzene-1,4-diamine
CID 151075320
5-ethylnon-2-en-2-ylbenzene
CID 139888186
5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
CID 121266135
7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 135189979
9-(2-ethylhexyl)-2-methyl-10-(4-methylphenyl)phenanthrene
CID 143125709
4-ethyl-1-phenyloctan-1-one
CID 63399594
4-ethyl-1-naphthalen-2-yloctan-2-ol
CID 105080592
(3E)-1-phenyl-3-(trimethylsilylmethylidene)octane-1,4-diol
CID 135020768
(2R)-2-phenylheptan-3-ol
CID 91322845

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol?
The IUPAC name of (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol (CID 159112081) is (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol.
What is the SMILES notation for (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol?
The canonical SMILES for (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol is CC/C=C(\O)c1c2c(c(-c3ccc(CC(CC)CCCC)o3)c3cc(C(C)c4ccccc4)sc13)SC(C)C2.
What is the InChIKey of (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol?
The InChIKey is KEPWSFKJGKSFTF-DBFSUHOCSA-N. The full InChI is InChI=1S/C35H42O2S2/c1-6-9-14-24(8-3)20-26-17-18-30(37-26)33-28-21-31(23(5)25-15-11-10-12-16-25)39-34(28)32(29(36)13-7-2)27-19-22(4)38-35(27)33/h10-13,15-18,21-24,36H,6-9,14,19-20H2,1-5H3/b29-13-.
What are the key properties of (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol?
(Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol has a molecular weight of 558.85 g/mol, XLogP of 11.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol is sourced from PubChem (CID 159112081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).