1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene

C11H15ClO2S — CID 165440459

IUPAC1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene
SMILESCOC(OC)C(C)Sc1cccc(Cl)c1
InChIInChI=1S/C11H15ClO2S/c1-8(11(13-2)14-3)15-10-6-4-5-9(12)7-10/h4-8,11H,1-3H3
InChIKeyNSODJZFAUUHZMN-UHFFFAOYSA-N
MW246.76 g/mol
LogP3.44
Rot. Bonds5

About 1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene

1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene (PubChem CID 165440459) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is 1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene
PubChem CID165440459
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Name1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene
SMILESCOC(OC)C(C)Sc1cccc(Cl)c1
InChIInChI=1S/C11H15ClO2S/c1-8(11(13-2)14-3)15-10-6-4-5-9(12)7-10/h4-8,11H,1-3H3
InChIKeyNSODJZFAUUHZMN-UHFFFAOYSA-N
XLogP3.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-propan-2-ylsulfanylbenzene
CID 12763281
N-[2-(3-chlorophenyl)sulfanylpropyl]pentan-3-amine
CID 63516794
1-(3-chlorophenyl)-1-(3-chlorophenyl)sulfanylpropan-2-amine
CID 62647172
1-chloro-3-(1-methoxyethyl)benzene
CID 19931374
3-(3-chlorophenyl)sulfanylpentan-1-amine
CID 62645784
2-amino-2-(3-chlorophenyl)sulfanylethanol
CID 117034655
2-(3-chlorophenyl)sulfanyl-1,3-dimethoxybenzene
CID 132568881
1-(3-chlorophenyl)sulfanyl-1-(3-methylphenyl)propan-2-amine
CID 62645584
1-(4-bromophenyl)-1-(3-chlorophenyl)sulfanylpropan-2-amine
CID 63537081
(2S)-2-(3-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 95318510
1-(3-chlorophenyl)sulfanyl-1-(2-fluorophenyl)propan-2-amine
CID 55101417
2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine
CID 64633706

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene?
The IUPAC name of 1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene (CID 165440459) is 1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene?
The canonical SMILES for 1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene is COC(OC)C(C)Sc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene?
The InChIKey is NSODJZFAUUHZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S/c1-8(11(13-2)14-3)15-10-6-4-5-9(12)7-10/h4-8,11H,1-3H3.
What are the key properties of 1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene?
1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene has a molecular weight of 246.76 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1,1-dimethoxypropan-2-ylsulfanyl)benzene is sourced from PubChem (CID 165440459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).