1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium

C9H10ClOS+ — CID 174707356

IUPAC1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium
SMILESCc1cccc(Cl)c1C(C)[S+]=O
InChIInChI=1S/C9H10ClOS/c1-6-4-3-5-8(10)9(6)7(2)12-11/h3-5,7H,1-2H3/q+1
InChIKeyDVVOSHPROKPCIM-UHFFFAOYSA-N
MW201.70 g/mol
LogP3.14
Rot. Bonds2

About 1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium

1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium (PubChem CID 174707356) has the molecular formula C9H10ClOS+ and a molecular weight of 201.70 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium
PubChem CID174707356
Molecular FormulaC9H10ClOS+
Molecular Weight201.70 g/mol
Exact Mass201.01
IUPAC Name1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium
SMILESCc1cccc(Cl)c1C(C)[S+]=O
InChIInChI=1S/C9H10ClOS/c1-6-4-3-5-8(10)9(6)7(2)12-11/h3-5,7H,1-2H3/q+1
InChIKeyDVVOSHPROKPCIM-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-methyl-2-propan-2-ylbenzene
CID 20768951
1-chloro-1-(2-chloro-6-methylphenyl)propan-2-one
CID 131029150
1-amino-1-(2-chloro-6-methylphenyl)propan-2-ol
CID 55270715
(1S,2S)-1-(2-chloro-6-methylphenyl)-2-methoxypropan-1-ol
CID 90430903
1,3-dichloro-2-propan-2-ylbenzene
CID 14028117
(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol
CID 131371288
(1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171250005
1-chloro-2-methylbenzene;2-methylpropane
CID 155693193
methyl (2S)-2-amino-2-(2-chloro-6-methylphenyl)acetate
CID 130673957
(1S,2R)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol;hydrochloride
CID 171269988
methyl 2-amino-2-(2-chloro-6-methylphenyl)acetate
CID 130059706
(1S)-1-(2-chloro-6-methylphenyl)propane-1,3-diamine
CID 130854028

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium?
The IUPAC name of 1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium (CID 174707356) is 1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium is Cc1cccc(Cl)c1C(C)[S+]=O.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium?
The InChIKey is DVVOSHPROKPCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClOS/c1-6-4-3-5-8(10)9(6)7(2)12-11/h3-5,7H,1-2H3/q+1.
What are the key properties of 1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium?
1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium has a molecular weight of 201.70 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium is sourced from PubChem (CID 174707356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).