9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole

C19H19NS2 — CID 102381600

IUPAC9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole
SMILESCCn1c2c(c3ccccc31)C(Sc1ccccc1)CCS2
InChIInChI=1S/C19H19NS2/c1-2-20-16-11-7-6-10-15(16)18-17(12-13-21-19(18)20)22-14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3
InChIKeyPJRTVFPHLQWVSM-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.99
Rot. Bonds3

About 9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole

9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole (PubChem CID 102381600) has the molecular formula C19H19NS2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole.

Molecular Properties

Compound Name9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole
PubChem CID102381600
Molecular FormulaC19H19NS2
Molecular Weight325.50 g/mol
Exact Mass325.10
IUPAC Name9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole
SMILESCCn1c2c(c3ccccc31)C(Sc1ccccc1)CCS2
InChIInChI=1S/C19H19NS2/c1-2-20-16-11-7-6-10-15(16)18-17(12-13-21-19(18)20)22-14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3
InChIKeyPJRTVFPHLQWVSM-UHFFFAOYSA-N
XLogP5.99
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole?
The IUPAC name of 9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole (CID 102381600) is 9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole.
What is the SMILES notation for 9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole?
The canonical SMILES for 9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole is CCn1c2c(c3ccccc31)C(Sc1ccccc1)CCS2.
What is the InChIKey of 9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole?
The InChIKey is PJRTVFPHLQWVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NS2/c1-2-20-16-11-7-6-10-15(16)18-17(12-13-21-19(18)20)22-14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3.
What are the key properties of 9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole?
9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole has a molecular weight of 325.50 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-4-phenylsulfanyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole is sourced from PubChem (CID 102381600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).