6-chloro-2,3,4,5-tetrahydro-1-benzothiophene

C8H9ClS — CID 57206560

IUPAC6-chloro-2,3,4,5-tetrahydro-1-benzothiophene
SMILESClC1=CC2=C(CCS2)CC1
InChIInChI=1S/C8H9ClS/c9-7-2-1-6-3-4-10-8(6)5-7/h5H,1-4H2
InChIKeyLDYYOXVIQRUKIX-UHFFFAOYSA-N
MW172.68 g/mol
LogP3.29
Rot. Bonds

About 6-chloro-2,3,4,5-tetrahydro-1-benzothiophene

6-chloro-2,3,4,5-tetrahydro-1-benzothiophene (PubChem CID 57206560) has the molecular formula C8H9ClS and a molecular weight of 172.68 g/mol. Its IUPAC name is 6-chloro-2,3,4,5-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name6-chloro-2,3,4,5-tetrahydro-1-benzothiophene
PubChem CID57206560
Molecular FormulaC8H9ClS
Molecular Weight172.68 g/mol
Exact Mass172.01
IUPAC Name6-chloro-2,3,4,5-tetrahydro-1-benzothiophene
SMILESClC1=CC2=C(CCS2)CC1
InChIInChI=1S/C8H9ClS/c9-7-2-1-6-3-4-10-8(6)5-7/h5H,1-4H2
InChIKeyLDYYOXVIQRUKIX-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.68
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3,4,5-tetrahydro-1-benzothiophene?
The IUPAC name of 6-chloro-2,3,4,5-tetrahydro-1-benzothiophene (CID 57206560) is 6-chloro-2,3,4,5-tetrahydro-1-benzothiophene.
What is the SMILES notation for 6-chloro-2,3,4,5-tetrahydro-1-benzothiophene?
The canonical SMILES for 6-chloro-2,3,4,5-tetrahydro-1-benzothiophene is ClC1=CC2=C(CCS2)CC1.
What is the InChIKey of 6-chloro-2,3,4,5-tetrahydro-1-benzothiophene?
The InChIKey is LDYYOXVIQRUKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClS/c9-7-2-1-6-3-4-10-8(6)5-7/h5H,1-4H2.
What are the key properties of 6-chloro-2,3,4,5-tetrahydro-1-benzothiophene?
6-chloro-2,3,4,5-tetrahydro-1-benzothiophene has a molecular weight of 172.68 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3,4,5-tetrahydro-1-benzothiophene is sourced from PubChem (CID 57206560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).