2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole

C24H41NS — CID 168898054

IUPAC2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole
SMILESC1=CC2=C(CC1)NCC2.CC(C)C.CC(C)C.[H][H].c1ccc2c(c1)CCS2
InChIInChI=1S/C8H11N.C8H8S.2C4H10.H2/c2*1-2-4-8-7(3-1)5-6-9-8;2*1-4(2)3;/h1,3,9H,2,4-6H2;1-4H,5-6H2;2*4H,1-3H3;1H
InChIKeyPTMKETYPCOOMIU-UHFFFAOYSA-N
MW375.67 g/mol
LogP7.49
Rot. Bonds

About 2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole

2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole (PubChem CID 168898054) has the molecular formula C24H41NS and a molecular weight of 375.67 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole
PubChem CID168898054
Molecular FormulaC24H41NS
Molecular Weight375.67 g/mol
Exact Mass375.30
IUPAC Name2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole
SMILESC1=CC2=C(CC1)NCC2.CC(C)C.CC(C)C.[H][H].c1ccc2c(c1)CCS2
InChIInChI=1S/C8H11N.C8H8S.2C4H10.H2/c2*1-2-4-8-7(3-1)5-6-9-8;2*1-4(2)3;/h1,3,9H,2,4-6H2;1-4H,5-6H2;2*4H,1-3H3;1H
InChIKeyPTMKETYPCOOMIU-UHFFFAOYSA-N
XLogP7.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.67
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 91244867
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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole?
The IUPAC name of 2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole (CID 168898054) is 2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole.
What is the SMILES notation for 2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole?
The canonical SMILES for 2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole is C1=CC2=C(CC1)NCC2.CC(C)C.CC(C)C.[H][H].c1ccc2c(c1)CCS2.
What is the InChIKey of 2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole?
The InChIKey is PTMKETYPCOOMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C8H8S.2C4H10.H2/c2*1-2-4-8-7(3-1)5-6-9-8;2*1-4(2)3;/h1,3,9H,2,4-6H2;1-4H,5-6H2;2*4H,1-3H3;1H.
What are the key properties of 2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole?
2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole has a molecular weight of 375.67 g/mol, XLogP of 7.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole is sourced from PubChem (CID 168898054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).