5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde

C11H13ClO2S — CID 114863739

IUPAC5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
SMILESCOCCCSc1ccc(Cl)cc1C=O
InChIInChI=1S/C11H13ClO2S/c1-14-5-2-6-15-11-4-3-10(12)7-9(11)8-13/h3-4,7-8H,2,5-6H2,1H3
InChIKeyVKBLRVWIXULDNK-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.28
Rot. Bonds6

About 5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde

5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde (PubChem CID 114863739) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
PubChem CID114863739
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
SMILESCOCCCSc1ccc(Cl)cc1C=O
InChIInChI=1S/C11H13ClO2S/c1-14-5-2-6-15-11-4-3-10(12)7-9(11)8-13/h3-4,7-8H,2,5-6H2,1H3
InChIKeyVKBLRVWIXULDNK-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761231
4-chloro-2-(3-methoxypropylsulfanyl)aniline
CID 79527904
4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 63857454
5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde
CID 107761206
4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
CID 114863759
4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 114863676
4-(3-methoxypropylsulfanyl)benzaldehyde
CID 63857081
4-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761216
6-chloro-1-(3-methoxypropyl)indole-3-carbaldehyde
CID 59494814
3-fluoro-4-(2-methoxyethylsulfanyl)benzaldehyde
CID 63803553
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzaldehyde
CID 114844506
4-chloro-2-[2-methoxyethyl(methyl)amino]benzaldehyde
CID 114844058

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde?
The IUPAC name of 5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde (CID 114863739) is 5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde is COCCCSc1ccc(Cl)cc1C=O.
What is the InChIKey of 5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde?
The InChIKey is VKBLRVWIXULDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-14-5-2-6-15-11-4-3-10(12)7-9(11)8-13/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde?
5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde has a molecular weight of 244.74 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde is sourced from PubChem (CID 114863739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).