5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene

C27H30S2 — CID 163431982

IUPAC5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
SMILESCCCCCCCCCCc1cc2ccc3c(c2s1)-c1ccc2cc(C)sc2c1-3
InChIInChI=1S/C27H30S2/c1-3-4-5-6-7-8-9-10-11-21-17-20-13-15-23-24-22(25(23)27(20)29-21)14-12-19-16-18(2)28-26(19)24/h12-17H,3-11H2,1-2H3
InChIKeyCUTHNTHPWRLDCL-UHFFFAOYSA-N
MW418.67 g/mol
LogP9.76
Rot. Bonds9

About 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene

5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene (PubChem CID 163431982) has the molecular formula C27H30S2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene.

Molecular Properties

Compound Name5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
PubChem CID163431982
Molecular FormulaC27H30S2
Molecular Weight418.67 g/mol
Exact Mass418.18
IUPAC Name5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
SMILESCCCCCCCCCCc1cc2ccc3c(c2s1)-c1ccc2cc(C)sc2c1-3
InChIInChI=1S/C27H30S2/c1-3-4-5-6-7-8-9-10-11-21-17-20-13-15-23-24-22(25(23)27(20)29-21)14-12-19-16-18(2)28-26(19)24/h12-17H,3-11H2,1-2H3
InChIKeyCUTHNTHPWRLDCL-UHFFFAOYSA-N
XLogP9.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene with MolForge

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Related Compounds

5,14-bis[2-(4-butylphenyl)ethyl]-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
CID 168727261
9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene
CID 177492412
2-decyl-7-phenyl-1-benzothiophene
CID 155339155
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
6,18-di(undecyl)-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 58411231
6,18-didecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411235
5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
CID 168727378
6,18-di(undecyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411074
6,18-didodecyl-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 58410775
2,5-diheptylthiophene
CID 607114
6,17-dioctyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 70836998

Frequently Asked Questions

What is the IUPAC name of 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene?
The IUPAC name of 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene (CID 163431982) is 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene.
What is the SMILES notation for 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene?
The canonical SMILES for 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene is CCCCCCCCCCc1cc2ccc3c(c2s1)-c1ccc2cc(C)sc2c1-3.
What is the InChIKey of 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene?
The InChIKey is CUTHNTHPWRLDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30S2/c1-3-4-5-6-7-8-9-10-11-21-17-20-13-15-23-24-22(25(23)27(20)29-21)14-12-19-16-18(2)28-26(19)24/h12-17H,3-11H2,1-2H3.
What are the key properties of 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene?
5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene has a molecular weight of 418.67 g/mol, XLogP of 9.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene is sourced from PubChem (CID 163431982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).