(13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene

C23H20S2 — CID 177433786

IUPAC(13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene
SMILESC/C1=C\CCc2c(sc3ccccc23)-c2sc3ccccc3c2CC1
InChIInChI=1S/C23H20S2/c1-15-7-6-10-18-16-8-2-4-11-20(16)24-22(18)23-19(14-13-15)17-9-3-5-12-21(17)25-23/h2-5,7-9,11-12H,6,10,13-14H2,1H3/b15-7+
InChIKeyABLZIBRGVRLCND-VIZOYTHASA-N
MW360.55 g/mol
LogP7.61
Rot. Bonds

About (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene

(13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene (PubChem CID 177433786) has the molecular formula C23H20S2 and a molecular weight of 360.55 g/mol. Its IUPAC name is (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene.

Molecular Properties

Compound Name(13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene
PubChem CID177433786
Molecular FormulaC23H20S2
Molecular Weight360.55 g/mol
Exact Mass360.10
IUPAC Name(13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene
SMILESC/C1=C\CCc2c(sc3ccccc23)-c2sc3ccccc3c2CC1
InChIInChI=1S/C23H20S2/c1-15-7-6-10-18-16-8-2-4-11-20(16)24-22(18)23-19(14-13-15)17-9-3-5-12-21(17)25-23/h2-5,7-9,11-12H,6,10,13-14H2,1H3/b15-7+
InChIKeyABLZIBRGVRLCND-VIZOYTHASA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.55
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene with MolForge

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Related Compounds

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bis(dibenzothiophene);ethane
CID 143921746
(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
CID 821826
1-methylcyclobutene;sulfane
CID 90109296
2,3-dihydrodibenzothiophen-4-amine
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(4S)-1,2,3,4-tetrahydrodibenzothiophen-4-amine
CID 81453544
dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene
CID 142509932
3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiole
CID 154337332
1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
CID 11355956
2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene
CID 163803918
2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine
CID 137383901

Frequently Asked Questions

What is the IUPAC name of (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene?
The IUPAC name of (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene (CID 177433786) is (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene.
What is the SMILES notation for (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene?
The canonical SMILES for (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene is C/C1=C\CCc2c(sc3ccccc23)-c2sc3ccccc3c2CC1.
What is the InChIKey of (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene?
The InChIKey is ABLZIBRGVRLCND-VIZOYTHASA-N. The full InChI is InChI=1S/C23H20S2/c1-15-7-6-10-18-16-8-2-4-11-20(16)24-22(18)23-19(14-13-15)17-9-3-5-12-21(17)25-23/h2-5,7-9,11-12H,6,10,13-14H2,1H3/b15-7+.
What are the key properties of (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene?
(13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene has a molecular weight of 360.55 g/mol, XLogP of 7.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene is sourced from PubChem (CID 177433786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).