12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene

C25H16S3 — CID 58106450

IUPAC12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene
SMILESCc1ccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2c(C)sc(C)c2-4)s1
InChIInChI=1S/C25H16S3/c1-11-4-9-19(26-11)20-10-18-14-5-6-15-21-12(2)27-13(3)22(21)16-7-8-17(25(18)28-20)23(14)24(15)16/h4-10H,1-3H3
InChIKeyBSMXAALGQFVPGH-UHFFFAOYSA-N
MW412.60 g/mol
LogP8.91
Rot. Bonds1

About 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene

12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene (PubChem CID 58106450) has the molecular formula C25H16S3 and a molecular weight of 412.60 g/mol. Its IUPAC name is 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene.

Molecular Properties

Compound Name12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene
PubChem CID58106450
Molecular FormulaC25H16S3
Molecular Weight412.60 g/mol
Exact Mass412.04
IUPAC Name12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene
SMILESCc1ccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2c(C)sc(C)c2-4)s1
InChIInChI=1S/C25H16S3/c1-11-4-9-19(26-11)20-10-18-14-5-6-15-21-12(2)27-13(3)22(21)16-7-8-17(25(18)28-20)23(14)24(15)16/h4-10H,1-3H3
InChIKeyBSMXAALGQFVPGH-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene?
The IUPAC name of 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene (CID 58106450) is 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene.
What is the SMILES notation for 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene?
The canonical SMILES for 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene is Cc1ccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2c(C)sc(C)c2-4)s1.
What is the InChIKey of 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene?
The InChIKey is BSMXAALGQFVPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16S3/c1-11-4-9-19(26-11)20-10-18-14-5-6-15-21-12(2)27-13(3)22(21)16-7-8-17(25(18)28-20)23(14)24(15)16/h4-10H,1-3H3.
What are the key properties of 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene?
12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene has a molecular weight of 412.60 g/mol, XLogP of 8.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene is sourced from PubChem (CID 58106450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).