1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene

C12H16Cl2OS — CID 121001040

IUPAC1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene
SMILESClCCSCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C12H16Cl2OS/c13-7-10-16-9-2-1-8-15-12-5-3-11(14)4-6-12/h3-6H,1-2,7-10H2
InChIKeyOBGBVMGQGUVRBF-UHFFFAOYSA-N
MW279.23 g/mol
LogP4.47
Rot. Bonds8

About 1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene

1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene (PubChem CID 121001040) has the molecular formula C12H16Cl2OS and a molecular weight of 279.23 g/mol. Its IUPAC name is 1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene.

Molecular Properties

Compound Name1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene
PubChem CID121001040
Molecular FormulaC12H16Cl2OS
Molecular Weight279.23 g/mol
Exact Mass278.03
IUPAC Name1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene
SMILESClCCSCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C12H16Cl2OS/c13-7-10-16-9-2-1-8-15-12-5-3-11(14)4-6-12/h3-6H,1-2,7-10H2
InChIKeyOBGBVMGQGUVRBF-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
CID 94805115
2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid
CID 43242208
2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine
CID 2183668
1,4-bis(3-chloropropoxy)benzene
CID 20523958
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
3-[4-(4-chlorophenoxy)butoxy]propan-1-amine
CID 82352662
3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol
CID 103705849
5-[4-(4-chlorophenoxy)butoxy]pentan-1-amine
CID 82353611
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
3-[4-(4-chlorophenoxy)phenoxy]propan-1-amine
CID 154815318
O-[3-(4-chlorophenoxy)propyl]hydroxylamine;hydrochloride
CID 23437061
1-chloro-4-(5-chloropentylsulfanyl)benzene
CID 43348477

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene?
The IUPAC name of 1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene (CID 121001040) is 1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene.
What is the SMILES notation for 1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene?
The canonical SMILES for 1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene is ClCCSCCCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene?
The InChIKey is OBGBVMGQGUVRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2OS/c13-7-10-16-9-2-1-8-15-12-5-3-11(14)4-6-12/h3-6H,1-2,7-10H2.
What are the key properties of 1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene?
1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene has a molecular weight of 279.23 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene is sourced from PubChem (CID 121001040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).