1-[(2S)-hexan-2-yl]dibenzothiophene

C18H20S — CID 122642723

IUPAC1-[(2S)-hexan-2-yl]dibenzothiophene
SMILESCCCC[C@H](C)c1cccc2sc3ccccc3c12
InChIInChI=1S/C18H20S/c1-3-4-8-13(2)14-10-7-12-17-18(14)15-9-5-6-11-16(15)19-17/h5-7,9-13H,3-4,8H2,1-2H3/t13-/m0/s1
InChIKeyFAQKNXLBUINLGW-ZDUSSCGKSA-N
MW268.43 g/mol
LogP6.35
Rot. Bonds4

About 1-[(2S)-hexan-2-yl]dibenzothiophene

1-[(2S)-hexan-2-yl]dibenzothiophene (PubChem CID 122642723) has the molecular formula C18H20S and a molecular weight of 268.43 g/mol. Its IUPAC name is 1-[(2S)-hexan-2-yl]dibenzothiophene.

Molecular Properties

Compound Name1-[(2S)-hexan-2-yl]dibenzothiophene
PubChem CID122642723
Molecular FormulaC18H20S
Molecular Weight268.43 g/mol
Exact Mass268.13
IUPAC Name1-[(2S)-hexan-2-yl]dibenzothiophene
SMILESCCCC[C@H](C)c1cccc2sc3ccccc3c12
InChIInChI=1S/C18H20S/c1-3-4-8-13(2)14-10-7-12-17-18(14)15-9-5-6-11-16(15)19-17/h5-7,9-13H,3-4,8H2,1-2H3/t13-/m0/s1
InChIKeyFAQKNXLBUINLGW-ZDUSSCGKSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.43
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-hexan-2-yl]dibenzothiophene?
The IUPAC name of 1-[(2S)-hexan-2-yl]dibenzothiophene (CID 122642723) is 1-[(2S)-hexan-2-yl]dibenzothiophene.
What is the SMILES notation for 1-[(2S)-hexan-2-yl]dibenzothiophene?
The canonical SMILES for 1-[(2S)-hexan-2-yl]dibenzothiophene is CCCC[C@H](C)c1cccc2sc3ccccc3c12.
What is the InChIKey of 1-[(2S)-hexan-2-yl]dibenzothiophene?
The InChIKey is FAQKNXLBUINLGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20S/c1-3-4-8-13(2)14-10-7-12-17-18(14)15-9-5-6-11-16(15)19-17/h5-7,9-13H,3-4,8H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-hexan-2-yl]dibenzothiophene?
1-[(2S)-hexan-2-yl]dibenzothiophene has a molecular weight of 268.43 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-hexan-2-yl]dibenzothiophene is sourced from PubChem (CID 122642723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).