1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole

C19H18IS- — CID 163679819

IUPAC1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole
SMILESCC/C=C\c1c(/C=C/[I-]C)sc2ccc3ccccc3c12
InChIInChI=1S/C19H18IS/c1-3-4-8-16-17(12-13-20-2)21-18-11-10-14-7-5-6-9-15(14)19(16)18/h4-13H,3H2,1-2H3/q-1/b8-4-,13-12+
InChIKeyRNWCIFDMTCXXMB-ZQGSCZMJSA-N
MW405.32 g/mol
LogP3.17
Rot. Bonds4

About 1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole

1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole (PubChem CID 163679819) has the molecular formula C19H18IS- and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole.

Molecular Properties

Compound Name1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole
PubChem CID163679819
Molecular FormulaC19H18IS-
Molecular Weight405.32 g/mol
Exact Mass405.02
IUPAC Name1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole
SMILESCC/C=C\c1c(/C=C/[I-]C)sc2ccc3ccccc3c12
InChIInChI=1S/C19H18IS/c1-3-4-8-16-17(12-13-20-2)21-18-11-10-14-7-5-6-9-15(14)19(16)18/h4-13H,3H2,1-2H3/q-1/b8-4-,13-12+
InChIKeyRNWCIFDMTCXXMB-ZQGSCZMJSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine
CID 138722950
7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 123811488
13-but-1-enyl-12-methyl-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 123380682
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
4-[(E)-but-1-enyl]pyrene
CID 157335198
1-[(Z)-but-1-enyl]-2,10-dimethylanthracene
CID 145447971
11-chloronaphtho[2,1-b][1]benzothiole
CID 166503443
3-anthracen-9-ylprop-2-en-1-amine
CID 169464466
9-(3-bromoprop-1-enyl)anthracene
CID 169476418
9-pent-1-enylanthracene
CID 173045692
4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
CID 140783596
9-propan-2-ylnaphtho[2,1-b][1]benzothiole
CID 71126581

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole?
The IUPAC name of 1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole (CID 163679819) is 1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole.
What is the SMILES notation for 1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole?
The canonical SMILES for 1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole is CC/C=C\c1c(/C=C/[I-]C)sc2ccc3ccccc3c12.
What is the InChIKey of 1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole?
The InChIKey is RNWCIFDMTCXXMB-ZQGSCZMJSA-N. The full InChI is InChI=1S/C19H18IS/c1-3-4-8-16-17(12-13-20-2)21-18-11-10-14-7-5-6-9-15(14)19(16)18/h4-13H,3H2,1-2H3/q-1/b8-4-,13-12+.
What are the key properties of 1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole?
1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole has a molecular weight of 405.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole is sourced from PubChem (CID 163679819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).