3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

C8H10ClNS — CID 54005358

IUPAC3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESNC1SC2C=CC=CC2C1Cl
InChIInChI=1S/C8H10ClNS/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-8H,10H2
InChIKeySNGREEOMQBGMPZ-UHFFFAOYSA-N
MW187.70 g/mol
LogP1.74
Rot. Bonds

About 3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (PubChem CID 54005358) has the molecular formula C8H10ClNS and a molecular weight of 187.70 g/mol. Its IUPAC name is 3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
PubChem CID54005358
Molecular FormulaC8H10ClNS
Molecular Weight187.70 g/mol
Exact Mass187.02
IUPAC Name3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESNC1SC2C=CC=CC2C1Cl
InChIInChI=1S/C8H10ClNS/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-8H,10H2
InChIKeySNGREEOMQBGMPZ-UHFFFAOYSA-N
XLogP1.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.70
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (CID 54005358) is 3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is NC1SC2C=CC=CC2C1Cl.
What is the InChIKey of 3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is SNGREEOMQBGMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNS/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-8H,10H2.
What are the key properties of 3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 187.70 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 54005358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).