benzaldehyde;methanethiol

C8H10OS — CID 142053607

IUPACbenzaldehyde;methanethiol
SMILESCS.O=Cc1ccccc1
InChIInChI=1S/C7H6O.CH4S/c8-6-7-4-2-1-3-5-7;1-2/h1-6H;2H,1H3
InChIKeyDRMWCVRMJJANFC-UHFFFAOYSA-N
MW154.23 g/mol
LogP2.05
Rot. Bonds1

About benzaldehyde;methanethiol

benzaldehyde;methanethiol (PubChem CID 142053607) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is benzaldehyde;methanethiol.

Molecular Properties

Compound Namebenzaldehyde;methanethiol
PubChem CID142053607
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Namebenzaldehyde;methanethiol
SMILESCS.O=Cc1ccccc1
InChIInChI=1S/C7H6O.CH4S/c8-6-7-4-2-1-3-5-7;1-2/h1-6H;2H,1H3
InChIKeyDRMWCVRMJJANFC-UHFFFAOYSA-N
XLogP2.05
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Benzaldehyde
CID 240
Acetophenone
CID 7410
Phthalaldehyde
CID 4807
Phenylacetaldehyde
CID 998
4-Methylbenzaldehyde
CID 7725
alpha-Hexylcinnamaldehyde
CID 1550884
1-Phenyl-1-propanone
CID 7148
1-Phenyl-1,2-propanedione
CID 11363
2-Methylbenzaldehyde
CID 10722
2-Benzylideneheptanal
CID 1712058
4-Ethylbenzaldehyde
CID 20861
Cuminaldehyde
CID 326

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;methanethiol?
The IUPAC name of benzaldehyde;methanethiol (CID 142053607) is benzaldehyde;methanethiol.
What is the SMILES notation for benzaldehyde;methanethiol?
The canonical SMILES for benzaldehyde;methanethiol is CS.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;methanethiol?
The InChIKey is DRMWCVRMJJANFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.CH4S/c8-6-7-4-2-1-3-5-7;1-2/h1-6H;2H,1H3.
What are the key properties of benzaldehyde;methanethiol?
benzaldehyde;methanethiol has a molecular weight of 154.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;methanethiol is sourced from PubChem (CID 142053607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).