5-methylsulfanyl-2-propan-2-yloxybenzaldehyde

C11H14O2S — CID 164894912

IUPAC5-methylsulfanyl-2-propan-2-yloxybenzaldehyde
SMILESCSc1ccc(OC(C)C)c(C=O)c1
InChIInChI=1S/C11H14O2S/c1-8(2)13-11-5-4-10(14-3)6-9(11)7-12/h4-8H,1-3H3
InChIKeyGVZYMHWNZOQFAX-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.01
Rot. Bonds4

About 5-methylsulfanyl-2-propan-2-yloxybenzaldehyde

5-methylsulfanyl-2-propan-2-yloxybenzaldehyde (PubChem CID 164894912) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 5-methylsulfanyl-2-propan-2-yloxybenzaldehyde.

Molecular Properties

Compound Name5-methylsulfanyl-2-propan-2-yloxybenzaldehyde
PubChem CID164894912
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name5-methylsulfanyl-2-propan-2-yloxybenzaldehyde
SMILESCSc1ccc(OC(C)C)c(C=O)c1
InChIInChI=1S/C11H14O2S/c1-8(2)13-11-5-4-10(14-3)6-9(11)7-12/h4-8H,1-3H3
InChIKeyGVZYMHWNZOQFAX-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-2-propan-2-yl-1-propan-2-yloxybenzene
CID 171366460
2-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde
CID 157049199
2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde
CID 57013164
2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde
CID 172650735
sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide
CID 159706911
1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide
CID 19696662
dichloro-[(5-formyl-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 140664604
2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde
CID 90790776
5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde
CID 155437895
2-ethenyl-4-fluoro-1-propan-2-yloxybenzene
CID 25197210
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
3-methoxy-N'-(4-methylsulfanylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 8621899

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-propan-2-yloxybenzaldehyde?
The IUPAC name of 5-methylsulfanyl-2-propan-2-yloxybenzaldehyde (CID 164894912) is 5-methylsulfanyl-2-propan-2-yloxybenzaldehyde.
What is the SMILES notation for 5-methylsulfanyl-2-propan-2-yloxybenzaldehyde?
The canonical SMILES for 5-methylsulfanyl-2-propan-2-yloxybenzaldehyde is CSc1ccc(OC(C)C)c(C=O)c1.
What is the InChIKey of 5-methylsulfanyl-2-propan-2-yloxybenzaldehyde?
The InChIKey is GVZYMHWNZOQFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(2)13-11-5-4-10(14-3)6-9(11)7-12/h4-8H,1-3H3.
What are the key properties of 5-methylsulfanyl-2-propan-2-yloxybenzaldehyde?
5-methylsulfanyl-2-propan-2-yloxybenzaldehyde has a molecular weight of 210.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-propan-2-yloxybenzaldehyde is sourced from PubChem (CID 164894912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).