10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene

C23H20S8 — CID 85210694

IUPAC10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene
SMILESCSC1=C2SCc3ccc(cc3)Cc3ccc(cc3)CSC3=C(SC)SC(=C(S1)S2)S3
InChIInChI=1S/C23H20S8/c1-24-18-20-26-12-16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)13-27-21-19(25-2)29-23(31-21)22(28-18)30-20/h3-10H,11-13H2,1-2H3
InChIKeyWWZHVRVBCHHVJY-UHFFFAOYSA-N
MW552.95 g/mol
LogP9.82
Rot. Bonds2

About 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene

10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene (PubChem CID 85210694) has the molecular formula C23H20S8 and a molecular weight of 552.95 g/mol. Its IUPAC name is 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene.

Molecular Properties

Compound Name10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene
PubChem CID85210694
Molecular FormulaC23H20S8
Molecular Weight552.95 g/mol
Exact Mass551.93
IUPAC Name10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene
SMILESCSC1=C2SCc3ccc(cc3)Cc3ccc(cc3)CSC3=C(SC)SC(=C(S1)S2)S3
InChIInChI=1S/C23H20S8/c1-24-18-20-26-12-16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)13-27-21-19(25-2)29-23(31-21)22(28-18)30-20/h3-10H,11-13H2,1-2H3
InChIKeyWWZHVRVBCHHVJY-UHFFFAOYSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene with MolForge

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Related Compounds

6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene
CID 129136685
6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene
CID 101239468
6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene
CID 101239465
5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 14948443
7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
CID 129136474
(15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide
CID 24939372
(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene
CID 42615215
(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide
CID 45115289
[2-[15-[15-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
CID 88543178
[2-[15-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
CID 88543176
5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 102302628
2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[5-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole
CID 102347428

Frequently Asked Questions

What is the IUPAC name of 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene?
The IUPAC name of 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene (CID 85210694) is 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene.
What is the SMILES notation for 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene?
The canonical SMILES for 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene is CSC1=C2SCc3ccc(cc3)Cc3ccc(cc3)CSC3=C(SC)SC(=C(S1)S2)S3.
What is the InChIKey of 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene?
The InChIKey is WWZHVRVBCHHVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20S8/c1-24-18-20-26-12-16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)13-27-21-19(25-2)29-23(31-21)22(28-18)30-20/h3-10H,11-13H2,1-2H3.
What are the key properties of 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene?
10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene has a molecular weight of 552.95 g/mol, XLogP of 9.82, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene is sourced from PubChem (CID 85210694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).