9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol

C27H23NS3 — CID 145055631

IUPAC9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol
SMILESCC.CS.c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3sc4ccccc4c3c21
InChIInChI=1S/C24H13NS2.C2H6.CH4S/c1-4-10-16-13(7-1)19-20-14-8-2-5-11-17(14)26-23(20)21-15-9-3-6-12-18(15)27-24(21)22(19)25-16;2*1-2/h1-12,25H;1-2H3;2H,1H3
InChIKeyCBHAMUHJWWLHPG-UHFFFAOYSA-N
MW457.69 g/mol
LogP9.63
Rot. Bonds

About 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol

9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol (PubChem CID 145055631) has the molecular formula C27H23NS3 and a molecular weight of 457.69 g/mol. Its IUPAC name is 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol.

Molecular Properties

Compound Name9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol
PubChem CID145055631
Molecular FormulaC27H23NS3
Molecular Weight457.69 g/mol
Exact Mass457.10
IUPAC Name9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol
SMILESCC.CS.c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3sc4ccccc4c3c21
InChIInChI=1S/C24H13NS2.C2H6.CH4S/c1-4-10-16-13(7-1)19-20-14-8-2-5-11-17(14)26-23(20)21-15-9-3-6-12-18(15)27-24(21)22(19)25-16;2*1-2/h1-12,25H;1-2H3;2H,1H3
InChIKeyCBHAMUHJWWLHPG-UHFFFAOYSA-N
XLogP9.63
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.69
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol?
The IUPAC name of 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol (CID 145055631) is 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol.
What is the SMILES notation for 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol?
The canonical SMILES for 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol is CC.CS.c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3sc4ccccc4c3c21.
What is the InChIKey of 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol?
The InChIKey is CBHAMUHJWWLHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13NS2.C2H6.CH4S/c1-4-10-16-13(7-1)19-20-14-8-2-5-11-17(14)26-23(20)21-15-9-3-6-12-18(15)27-24(21)22(19)25-16;2*1-2/h1-12,25H;1-2H3;2H,1H3.
What are the key properties of 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol?
9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol has a molecular weight of 457.69 g/mol, XLogP of 9.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol is sourced from PubChem (CID 145055631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).