(7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene

C9H10S — CID 126583624

IUPAC(7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene
SMILESCC1=C[C@H]2SC=CC2C=C1
InChIInChI=1S/C9H10S/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,8-9H,1H3/t8?,9-/m1/s1
InChIKeyDUUZVABRGZOKNI-YGPZHTELSA-N
MW150.25 g/mol
LogP2.75
Rot. Bonds

About (7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene

(7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene (PubChem CID 126583624) has the molecular formula C9H10S and a molecular weight of 150.25 g/mol. Its IUPAC name is (7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene.

Molecular Properties

Compound Name(7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene
PubChem CID126583624
Molecular FormulaC9H10S
Molecular Weight150.25 g/mol
Exact Mass150.05
IUPAC Name(7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene
SMILESCC1=C[C@H]2SC=CC2C=C1
InChIInChI=1S/C9H10S/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,8-9H,1H3/t8?,9-/m1/s1
InChIKeyDUUZVABRGZOKNI-YGPZHTELSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene?
The IUPAC name of (7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene (CID 126583624) is (7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene.
What is the SMILES notation for (7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene?
The canonical SMILES for (7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene is CC1=C[C@H]2SC=CC2C=C1.
What is the InChIKey of (7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene?
The InChIKey is DUUZVABRGZOKNI-YGPZHTELSA-N. The full InChI is InChI=1S/C9H10S/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,8-9H,1H3/t8?,9-/m1/s1.
What are the key properties of (7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene?
(7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene has a molecular weight of 150.25 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-6-methyl-3a,7a-dihydro-1-benzothiophene is sourced from PubChem (CID 126583624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).