1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one

C21H14OS2 — CID 159515112

IUPAC1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one
SMILESCCC(=O)c1cc2cc3ccc4cc5ccsc5cc4c3cc2s1
InChIInChI=1S/C21H14OS2/c1-2-18(22)21-9-15-8-13-4-3-12-7-14-5-6-23-19(14)10-16(12)17(13)11-20(15)24-21/h3-11H,2H2,1H3
InChIKeyQFXNHFSBRPMJGT-UHFFFAOYSA-N
MW346.48 g/mol
LogP7.02
Rot. Bonds2

About 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one

1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one (PubChem CID 159515112) has the molecular formula C21H14OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one
PubChem CID159515112
Molecular FormulaC21H14OS2
Molecular Weight346.48 g/mol
Exact Mass346.05
IUPAC Name1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one
SMILESCCC(=O)c1cc2cc3ccc4cc5ccsc5cc4c3cc2s1
InChIInChI=1S/C21H14OS2/c1-2-18(22)21-9-15-8-13-4-3-12-7-14-5-6-23-19(14)10-16(12)17(13)11-20(15)24-21/h3-11H,2H2,1H3
InChIKeyQFXNHFSBRPMJGT-UHFFFAOYSA-N
XLogP7.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.48
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one with MolForge

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Related Compounds

1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410946
5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaen-6-yl(trimethyl)silane
CID 58411078
7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene
CID 58410823
6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58411525
5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine
CID 144884039
5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid
CID 160776630
6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58411617
1-(4-methyl-1-benzothiophen-2-yl)propan-1-one
CID 22473751
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
2-ethoxy-1-thieno[3,2-b]thiophen-5-ylethanone
CID 115782915
2-amino-1-(6-bromo-1-benzothiophen-2-yl)ethanone
CID 82625549

Frequently Asked Questions

What is the IUPAC name of 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one?
The IUPAC name of 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one (CID 159515112) is 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one.
What is the SMILES notation for 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one?
The canonical SMILES for 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one is CCC(=O)c1cc2cc3ccc4cc5ccsc5cc4c3cc2s1.
What is the InChIKey of 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one?
The InChIKey is QFXNHFSBRPMJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14OS2/c1-2-18(22)21-9-15-8-13-4-3-12-7-14-5-6-23-19(14)10-16(12)17(13)11-20(15)24-21/h3-11H,2H2,1H3.
What are the key properties of 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one?
1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one has a molecular weight of 346.48 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)propan-1-one is sourced from PubChem (CID 159515112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).