2-butylsulfanyl-3H-indole

C12H15NS — CID 172741901

IUPAC2-butylsulfanyl-3H-indole
SMILESCCCCSC1=Nc2ccccc2C1
InChIInChI=1S/C12H15NS/c1-2-3-8-14-12-9-10-6-4-5-7-11(10)13-12/h4-7H,2-3,8-9H2,1H3
InChIKeyIXOJVZQZRKUQJA-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.81
Rot. Bonds3

About 2-butylsulfanyl-3H-indole

2-butylsulfanyl-3H-indole (PubChem CID 172741901) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 2-butylsulfanyl-3H-indole.

Molecular Properties

Compound Name2-butylsulfanyl-3H-indole
PubChem CID172741901
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name2-butylsulfanyl-3H-indole
SMILESCCCCSC1=Nc2ccccc2C1
InChIInChI=1S/C12H15NS/c1-2-3-8-14-12-9-10-6-4-5-7-11(10)13-12/h4-7H,2-3,8-9H2,1H3
InChIKeyIXOJVZQZRKUQJA-UHFFFAOYSA-N
XLogP3.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate
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2-butyl-4H-3,1-benzoxazine
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2-fluoro-3H-indole
CID 174790270
CID 20813056
CID 20813056
bis(9H-fluorene);pentane
CID 159146463
ethane;2-[4-(3H-indol-2-yl)phenyl]-3H-indole
CID 91030329
nickel;octylsulfanylbenzene
CID 157277722
benzene;ethane;2-phenyl-3H-indole
CID 91573421
1-(3H-indol-2-yl)-N-(3H-indol-2-ylmethyl)methanamine
CID 59163627
1-(3H-indol-2-yl)-N,N-bis(3H-indol-2-ylmethyl)methanamine
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1,2-bis(tricosylsulfanyl)benzene
CID 91011021

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3H-indole?
The IUPAC name of 2-butylsulfanyl-3H-indole (CID 172741901) is 2-butylsulfanyl-3H-indole.
What is the SMILES notation for 2-butylsulfanyl-3H-indole?
The canonical SMILES for 2-butylsulfanyl-3H-indole is CCCCSC1=Nc2ccccc2C1.
What is the InChIKey of 2-butylsulfanyl-3H-indole?
The InChIKey is IXOJVZQZRKUQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-2-3-8-14-12-9-10-6-4-5-7-11(10)13-12/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-butylsulfanyl-3H-indole?
2-butylsulfanyl-3H-indole has a molecular weight of 205.33 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3H-indole is sourced from PubChem (CID 172741901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).