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

C17H14S3 — CID 123380682

IUPAC13-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
SMILESCCC=Cc1c(C)sc2c1sc1c3ccccc3sc21
InChIInChI=1S/C17H14S3/c1-3-4-7-11-10(2)18-16-14(11)20-15-12-8-5-6-9-13(12)19-17(15)16/h4-9H,3H2,1-2H3
InChIKeyKEGHLVIYROUNMM-UHFFFAOYSA-N
MW314.50 g/mol
LogP7.06
Rot. Bonds2

About 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

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 (PubChem CID 123380682) has the molecular formula C17H14S3 and a molecular weight of 314.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID123380682
Molecular FormulaC17H14S3
Molecular Weight314.50 g/mol
Exact Mass314.03
IUPAC Name13-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
SMILESCCC=Cc1c(C)sc2c1sc1c3ccccc3sc21
InChIInChI=1S/C17H14S3/c1-3-4-7-11-10(2)18-16-14(11)20-15-12-8-5-6-9-13(12)19-17(15)16/h4-9H,3H2,1-2H3
InChIKeyKEGHLVIYROUNMM-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.50
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine
CID 138722950
2-methyl-1-benzothiophene-3-carbaldehyde
CID 3775467
(12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene
CID 139393949
3-[(Z)-but-1-enyl]-2-ethyl-1H-indole
CID 143650330
ethane;4-ethyldibenzothiophene
CID 123227550
4,12,19,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,10.017,28.018,26.020,25]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
CID 135033615
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
2-ethyl-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 144594588
2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole
CID 144960094
1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole
CID 163679819
8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 66661576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC=Cc1c(C)sc2c1sc1c3ccccc3sc21.
What is the InChIKey of 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?
The InChIKey is KEGHLVIYROUNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14S3/c1-3-4-7-11-10(2)18-16-14(11)20-15-12-8-5-6-9-13(12)19-17(15)16/h4-9H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 314.50 g/mol, XLogP of 7.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123380682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).