7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene

C23H18S2 — CID 70935747

IUPAC7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene
SMILESCc1ccc2c(c1)sc1cc3c(cc12)Cc1cc2c(cc1-3)SC(C)C2
InChIInChI=1S/C23H18S2/c1-12-3-4-17-20-9-15-7-14-8-16-6-13(2)24-21(16)10-18(14)19(15)11-23(20)25-22(17)5-12/h3-5,8-11,13H,6-7H2,1-2H3
InChIKeyHUIXCYVGAOSXEP-UHFFFAOYSA-N
MW358.53 g/mol
LogP6.97
Rot. Bonds

About 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene

7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene (PubChem CID 70935747) has the molecular formula C23H18S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene.

Molecular Properties

Compound Name7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene
PubChem CID70935747
Molecular FormulaC23H18S2
Molecular Weight358.53 g/mol
Exact Mass358.08
IUPAC Name7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene
SMILESCc1ccc2c(c1)sc1cc3c(cc12)Cc1cc2c(cc1-3)SC(C)C2
InChIInChI=1S/C23H18S2/c1-12-3-4-17-20-9-15-7-14-8-16-6-13(2)24-21(16)10-18(14)19(15)11-23(20)25-22(17)5-12/h3-5,8-11,13H,6-7H2,1-2H3
InChIKeyHUIXCYVGAOSXEP-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene?
The IUPAC name of 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene (CID 70935747) is 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene.
What is the SMILES notation for 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene?
The canonical SMILES for 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene is Cc1ccc2c(c1)sc1cc3c(cc12)Cc1cc2c(cc1-3)SC(C)C2.
What is the InChIKey of 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene?
The InChIKey is HUIXCYVGAOSXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18S2/c1-12-3-4-17-20-9-15-7-14-8-16-6-13(2)24-21(16)10-18(14)19(15)11-23(20)25-22(17)5-12/h3-5,8-11,13H,6-7H2,1-2H3.
What are the key properties of 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene?
7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene has a molecular weight of 358.53 g/mol, XLogP of 6.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dimethyl-10,17-dithiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1,3(11),4(9),5,7,12,14,16(20),21-nonaene is sourced from PubChem (CID 70935747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).