1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene

C15H23ClOS — CID 2232763

IUPAC1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene
SMILESCC(C)SCCCCCCOc1ccccc1Cl
InChIInChI=1S/C15H23ClOS/c1-13(2)18-12-8-4-3-7-11-17-15-10-6-5-9-14(15)16/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyNYYDVHWOXLZHHW-UHFFFAOYSA-N
MW286.87 g/mol
LogP5.42
Rot. Bonds9

About 1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene

1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene (PubChem CID 2232763) has the molecular formula C15H23ClOS and a molecular weight of 286.87 g/mol. Its IUPAC name is 1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene
PubChem CID2232763
Molecular FormulaC15H23ClOS
Molecular Weight286.87 g/mol
Exact Mass286.12
IUPAC Name1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene
SMILESCC(C)SCCCCCCOc1ccccc1Cl
InChIInChI=1S/C15H23ClOS/c1-13(2)18-12-8-4-3-7-11-17-15-10-6-5-9-14(15)16/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyNYYDVHWOXLZHHW-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.87
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2232650
5-(2-chlorophenoxy)pentyl-diethylazanium
CID 2232789
3-propan-2-ylsulfanylpropoxybenzene
CID 30619859
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
CID 91742695
3-(2-chlorophenoxy)propyl thiocyanate
CID 2227599
2-[3-(2-chlorophenoxy)propyl]propanedioic acid
CID 174289413
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
1-butoxy-2-chlorobenzene;2-(2-hydroxyethoxy)ethanol
CID 22382209

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene?
The IUPAC name of 1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene (CID 2232763) is 1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene.
What is the SMILES notation for 1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene?
The canonical SMILES for 1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene is CC(C)SCCCCCCOc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene?
The InChIKey is NYYDVHWOXLZHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClOS/c1-13(2)18-12-8-4-3-7-11-17-15-10-6-5-9-14(15)16/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene?
1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene has a molecular weight of 286.87 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene is sourced from PubChem (CID 2232763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).