2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol

C12H16N2OS — CID 116908843

IUPAC2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol
SMILESCc1nc2ccc(C(CS)N(C)C)cc2o1
InChIInChI=1S/C12H16N2OS/c1-8-13-10-5-4-9(6-12(10)15-8)11(7-16)14(2)3/h4-6,11,16H,7H2,1-3H3
InChIKeyFCIYMMSPVXUMEN-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.67
Rot. Bonds3

About 2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol

2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol (PubChem CID 116908843) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol.

Molecular Properties

Compound Name2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol
PubChem CID116908843
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol
SMILESCc1nc2ccc(C(CS)N(C)C)cc2o1
InChIInChI=1S/C12H16N2OS/c1-8-13-10-5-4-9(6-12(10)15-8)11(7-16)14(2)3/h4-6,11,16H,7H2,1-3H3
InChIKeyFCIYMMSPVXUMEN-UHFFFAOYSA-N
XLogP2.67
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 117282404
[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
CID 115227813
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine
CID 116939357
3-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493584
2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol
CID 116863243
3-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493621
N'-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 116934938
N,N'-dimethyl-1-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 116948599
2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 116863715
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
CID 116933909
2-hydroxy-2-(2-methyl-1,3-benzoxazol-6-yl)acetic acid
CID 131325865
N-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
CID 116949342

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol?
The IUPAC name of 2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol (CID 116908843) is 2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol.
What is the SMILES notation for 2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol?
The canonical SMILES for 2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol is Cc1nc2ccc(C(CS)N(C)C)cc2o1.
What is the InChIKey of 2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol?
The InChIKey is FCIYMMSPVXUMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8-13-10-5-4-9(6-12(10)15-8)11(7-16)14(2)3/h4-6,11,16H,7H2,1-3H3.
What are the key properties of 2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol?
2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol has a molecular weight of 236.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol is sourced from PubChem (CID 116908843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).