2-propylsulfanylbenzaldehyde

C10H12OS — CID 13357292

IUPAC2-propylsulfanylbenzaldehyde
SMILESCCCSc1ccccc1C=O
InChIInChI=1S/C10H12OS/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6,8H,2,7H2,1H3
InChIKeyQHDWVRNYUHKOMT-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.00
Rot. Bonds4

About 2-propylsulfanylbenzaldehyde

2-propylsulfanylbenzaldehyde (PubChem CID 13357292) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-propylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-propylsulfanylbenzaldehyde
PubChem CID13357292
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-propylsulfanylbenzaldehyde
SMILESCCCSc1ccccc1C=O
InChIInChI=1S/C10H12OS/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6,8H,2,7H2,1H3
InChIKeyQHDWVRNYUHKOMT-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-methyl thiobenzoate
CID 80024
4-(Methylthio)benzaldehyde
CID 76985
1-(4-(Methylthio)phenyl)ethan-1-one
CID 74501
Benzaldehyde, p-phenylthio-
CID 71023
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
Benzenecarbothioic acid, S-phenyl ester
CID 97117
4-(Methylsulfonyl)benzaldehyde
CID 220376
Thiochroman-4-one
CID 19048
4H-1-Benzothiopyran-4-one
CID 95225
2-Methyl-4H-1-benzothiopyran-4-one
CID 330346
4'-(Methylthio)(1,1'-biphenyl)-4-carboxaldehyde
CID 1394475
2-(Phenylsulfonyl)benzaldehyde
CID 640916

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanylbenzaldehyde?
The IUPAC name of 2-propylsulfanylbenzaldehyde (CID 13357292) is 2-propylsulfanylbenzaldehyde.
What is the SMILES notation for 2-propylsulfanylbenzaldehyde?
The canonical SMILES for 2-propylsulfanylbenzaldehyde is CCCSc1ccccc1C=O.
What is the InChIKey of 2-propylsulfanylbenzaldehyde?
The InChIKey is QHDWVRNYUHKOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6,8H,2,7H2,1H3.
What are the key properties of 2-propylsulfanylbenzaldehyde?
2-propylsulfanylbenzaldehyde has a molecular weight of 180.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanylbenzaldehyde is sourced from PubChem (CID 13357292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).