3-heptylsulfanylbenzaldehyde

C14H20OS — CID 66355979

IUPAC3-heptylsulfanylbenzaldehyde
SMILESCCCCCCCSc1cccc(C=O)c1
InChIInChI=1S/C14H20OS/c1-2-3-4-5-6-10-16-14-9-7-8-13(11-14)12-15/h7-9,11-12H,2-6,10H2,1H3
InChIKeyKDGNZAQHLOCEIB-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.56
Rot. Bonds8

About 3-heptylsulfanylbenzaldehyde

3-heptylsulfanylbenzaldehyde (PubChem CID 66355979) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-heptylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-heptylsulfanylbenzaldehyde
PubChem CID66355979
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name3-heptylsulfanylbenzaldehyde
SMILESCCCCCCCSc1cccc(C=O)c1
InChIInChI=1S/C14H20OS/c1-2-3-4-5-6-10-16-14-9-7-8-13(11-14)12-15/h7-9,11-12H,2-6,10H2,1H3
InChIKeyKDGNZAQHLOCEIB-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-decylsulfanylbenzaldehyde
CID 66356420
4-dodecylsulfanylbenzaldehyde
CID 54048765
3-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 66354510
4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide
CID 66355142
methyl 4-(3-formylphenyl)sulfanylbutanoate
CID 66355140
3-fluoro-5-pentylsulfanylbenzaldehyde
CID 107761147
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
(E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one
CID 70379528
nickel;octylsulfanylbenzene
CID 157277722
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde
CID 116627059
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443

Frequently Asked Questions

What is the IUPAC name of 3-heptylsulfanylbenzaldehyde?
The IUPAC name of 3-heptylsulfanylbenzaldehyde (CID 66355979) is 3-heptylsulfanylbenzaldehyde.
What is the SMILES notation for 3-heptylsulfanylbenzaldehyde?
The canonical SMILES for 3-heptylsulfanylbenzaldehyde is CCCCCCCSc1cccc(C=O)c1.
What is the InChIKey of 3-heptylsulfanylbenzaldehyde?
The InChIKey is KDGNZAQHLOCEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-2-3-4-5-6-10-16-14-9-7-8-13(11-14)12-15/h7-9,11-12H,2-6,10H2,1H3.
What are the key properties of 3-heptylsulfanylbenzaldehyde?
3-heptylsulfanylbenzaldehyde has a molecular weight of 236.38 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylsulfanylbenzaldehyde is sourced from PubChem (CID 66355979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).