3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol

C12H16N2O2S — CID 113464432

IUPAC3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1noc2ccccc12
InChIInChI=1S/C12H16N2O2S/c1-8(11(7-15)17-2)13-12-9-5-3-4-6-10(9)16-14-12/h3-6,8,11,15H,7H2,1-2H3,(H,13,14)
InChIKeyHCWALIHEIZKQQT-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.35
Rot. Bonds5

About 3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol

3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol (PubChem CID 113464432) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol
PubChem CID113464432
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1noc2ccccc12
InChIInChI=1S/C12H16N2O2S/c1-8(11(7-15)17-2)13-12-9-5-3-4-6-10(9)16-14-12/h3-6,8,11,15H,7H2,1-2H3,(H,13,14)
InChIKeyHCWALIHEIZKQQT-UHFFFAOYSA-N
XLogP2.35
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol
CID 103683883
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
N-(1-chloropropan-2-yl)-1,2-benzoxazol-3-amine
CID 130501912
1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
CID 106161974
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-benzofuran-3-carboxamide
CID 103801373
1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea
CID 15983877
3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106162577
2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol
CID 106162580
3-(1-benzofuran-2-ylmethylamino)-2-methylsulfanylbutan-1-ol
CID 103685027
3-[(6-aminopyridazin-3-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106162990
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
CID 106161960
2-methylsulfanyl-3-[[6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163426

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol (CID 113464432) is 3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1noc2ccccc12.
What is the InChIKey of 3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol?
The InChIKey is HCWALIHEIZKQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(11(7-15)17-2)13-12-9-5-3-4-6-10(9)16-14-12/h3-6,8,11,15H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol?
3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol has a molecular weight of 252.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 113464432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).