2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene

C19H21ClS — CID 79206469

IUPAC2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESCc1cccc(CC(CCl)CC2Cc3ccccc3S2)c1
InChIInChI=1S/C19H21ClS/c1-14-5-4-6-15(9-14)10-16(13-20)11-18-12-17-7-2-3-8-19(17)21-18/h2-9,16,18H,10-13H2,1H3
InChIKeyCZULRWVLZQCPNP-UHFFFAOYSA-N
MW316.90 g/mol
LogP5.50
Rot. Bonds5

About 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene

2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79206469) has the molecular formula C19H21ClS and a molecular weight of 316.90 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene
PubChem CID79206469
Molecular FormulaC19H21ClS
Molecular Weight316.90 g/mol
Exact Mass316.11
IUPAC Name2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESCc1cccc(CC(CCl)CC2Cc3ccccc3S2)c1
InChIInChI=1S/C19H21ClS/c1-14-5-4-6-15(9-14)10-16(13-20)11-18-12-17-7-2-3-8-19(17)21-18/h2-9,16,18H,10-13H2,1H3
InChIKeyCZULRWVLZQCPNP-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.90
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(3-methylphenyl)propan-1-amine
CID 79228842
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418
2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane
CID 102902116
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,4-dimethylpentan-1-amine
CID 79227512
2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79438075
[1-(2,3-dihydro-1H-inden-2-yl)-2-(3-methylphenyl)ethyl]hydrazine
CID 105234150
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methylpentan-2-amine
CID 79223273
N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 79319960
2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 79433944
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran
CID 66365246

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene (CID 79206469) is 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene is Cc1cccc(CC(CCl)CC2Cc3ccccc3S2)c1.
What is the InChIKey of 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is CZULRWVLZQCPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClS/c1-14-5-4-6-15(9-14)10-16(13-20)11-18-12-17-7-2-3-8-19(17)21-18/h2-9,16,18H,10-13H2,1H3.
What are the key properties of 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene?
2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 316.90 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79206469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).