5-(disulfanyl)-3,4-dimethyl-1,2-oxazole

C5H7NOS2 — CID 123958472

IUPAC5-(disulfanyl)-3,4-dimethyl-1,2-oxazole
SMILESCc1noc(SS)c1C
InChIInChI=1S/C5H7NOS2/c1-3-4(2)6-7-5(3)9-8/h8H,1-2H3
InChIKeyQLANXIRDZNKEKA-UHFFFAOYSA-N
MW161.25 g/mol
LogP2.23
Rot. Bonds1

About 5-(disulfanyl)-3,4-dimethyl-1,2-oxazole

5-(disulfanyl)-3,4-dimethyl-1,2-oxazole (PubChem CID 123958472) has the molecular formula C5H7NOS2 and a molecular weight of 161.25 g/mol. Its IUPAC name is 5-(disulfanyl)-3,4-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name5-(disulfanyl)-3,4-dimethyl-1,2-oxazole
PubChem CID123958472
Molecular FormulaC5H7NOS2
Molecular Weight161.25 g/mol
Exact Mass161.00
IUPAC Name5-(disulfanyl)-3,4-dimethyl-1,2-oxazole
SMILESCc1noc(SS)c1C
InChIInChI=1S/C5H7NOS2/c1-3-4(2)6-7-5(3)9-8/h8H,1-2H3
InChIKeyQLANXIRDZNKEKA-UHFFFAOYSA-N
XLogP2.23
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethyl-1,2-oxazole
CID 25375
3,4-dimethyl-1,2-oxazol-5-amine;ethane
CID 145491487
butane;ethane;3,4,5-trimethyl-1,2-oxazole
CID 142187309
N,3,4-trimethyl-N-propan-2-yl-1,2-oxazol-5-amine
CID 122645137
acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole
CID 158758168
5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole
CID 145438869
(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol
CID 2507881
CID 58004744
CID 58004744
5-N,3-dimethyl-1,2-oxazole-4,5-diamine
CID 118227876
4,5,6,7,8-pentamethyl-2,3-benzoxazin-1-one
CID 22946132
N-butyl-3,4-dimethyl-1,2-oxazol-5-amine
CID 154191592
5-[(E)-2-methoxyprop-1-enyl]-3,4-dimethyl-1,2-oxazole
CID 89311834

Frequently Asked Questions

What is the IUPAC name of 5-(disulfanyl)-3,4-dimethyl-1,2-oxazole?
The IUPAC name of 5-(disulfanyl)-3,4-dimethyl-1,2-oxazole (CID 123958472) is 5-(disulfanyl)-3,4-dimethyl-1,2-oxazole.
What is the SMILES notation for 5-(disulfanyl)-3,4-dimethyl-1,2-oxazole?
The canonical SMILES for 5-(disulfanyl)-3,4-dimethyl-1,2-oxazole is Cc1noc(SS)c1C.
What is the InChIKey of 5-(disulfanyl)-3,4-dimethyl-1,2-oxazole?
The InChIKey is QLANXIRDZNKEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS2/c1-3-4(2)6-7-5(3)9-8/h8H,1-2H3.
What are the key properties of 5-(disulfanyl)-3,4-dimethyl-1,2-oxazole?
5-(disulfanyl)-3,4-dimethyl-1,2-oxazole has a molecular weight of 161.25 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(disulfanyl)-3,4-dimethyl-1,2-oxazole is sourced from PubChem (CID 123958472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).