3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene

C25H22S — CID 598935

IUPAC3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene
SMILESc1ccc2c3ccc(c2c1)CCCc1ccc(c2ccccc12)CSC3
InChIInChI=1S/C25H22S/c1-3-10-24-20-14-12-18(22(24)8-1)6-5-7-19-13-15-21(17-26-16-20)25-11-4-2-9-23(19)25/h1-4,8-15H,5-7,16-17H2
InChIKeyAJPCBOOXNYLZAG-UHFFFAOYSA-N
MW354.52 g/mol
LogP6.92
Rot. Bonds

About 3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene

3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene (PubChem CID 598935) has the molecular formula C25H22S and a molecular weight of 354.52 g/mol. Its IUPAC name is 3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene.

Molecular Properties

Compound Name3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene
PubChem CID598935
Molecular FormulaC25H22S
Molecular Weight354.52 g/mol
Exact Mass354.14
IUPAC Name3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene
SMILESc1ccc2c3ccc(c2c1)CCCc1ccc(c2ccccc12)CSC3
InChIInChI=1S/C25H22S/c1-3-10-24-20-14-12-18(22(24)8-1)6-5-7-19-13-15-21(17-26-16-20)25-11-4-2-9-23(19)25/h1-4,8-15H,5-7,16-17H2
InChIKeyAJPCBOOXNYLZAG-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene?
The IUPAC name of 3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene (CID 598935) is 3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene.
What is the SMILES notation for 3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene?
The canonical SMILES for 3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene is c1ccc2c3ccc(c2c1)CCCc1ccc(c2ccccc12)CSC3.
What is the InChIKey of 3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene?
The InChIKey is AJPCBOOXNYLZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22S/c1-3-10-24-20-14-12-18(22(24)8-1)6-5-7-19-13-15-21(17-26-16-20)25-11-4-2-9-23(19)25/h1-4,8-15H,5-7,16-17H2.
What are the key properties of 3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene?
3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene has a molecular weight of 354.52 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiapentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene is sourced from PubChem (CID 598935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).