2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine

C10H10N2OS — CID 130507814

IUPAC2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine
SMILESC=CCSc1nc2ccc(N)cc2o1
InChIInChI=1S/C10H10N2OS/c1-2-5-14-10-12-8-4-3-7(11)6-9(8)13-10/h2-4,6H,1,5,11H2
InChIKeyNQFBRIRTAFCKOV-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.69
Rot. Bonds3

About 2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine

2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine (PubChem CID 130507814) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine
PubChem CID130507814
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine
SMILESC=CCSc1nc2ccc(N)cc2o1
InChIInChI=1S/C10H10N2OS/c1-2-5-14-10-12-8-4-3-7(11)6-9(8)13-10/h2-4,6H,1,5,11H2
InChIKeyNQFBRIRTAFCKOV-UHFFFAOYSA-N
XLogP2.69
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine?
The IUPAC name of 2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine (CID 130507814) is 2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine is C=CCSc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine?
The InChIKey is NQFBRIRTAFCKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-2-5-14-10-12-8-4-3-7(11)6-9(8)13-10/h2-4,6H,1,5,11H2.
What are the key properties of 2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine?
2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine has a molecular weight of 206.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 130507814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).