3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine

C11H14N2OS — CID 60915392

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
SMILESCC(CCN)Sc1nc2ccccc2o1
InChIInChI=1S/C11H14N2OS/c1-8(6-7-12)15-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7,12H2,1H3
InChIKeyKRGHTWOVPKFBAB-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.66
Rot. Bonds4

About 3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine

3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine (PubChem CID 60915392) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
PubChem CID60915392
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
SMILESCC(CCN)Sc1nc2ccccc2o1
InChIInChI=1S/C11H14N2OS/c1-8(6-7-12)15-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7,12H2,1H3
InChIKeyKRGHTWOVPKFBAB-UHFFFAOYSA-N
XLogP2.66
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609
3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
CID 54945094
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
CID 64709546
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine
CID 62578737
2-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropan-1-amine
CID 104523422
3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline
CID 61262396
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
CID 62578943

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine (CID 60915392) is 3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine is CC(CCN)Sc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine?
The InChIKey is KRGHTWOVPKFBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-8(6-7-12)15-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7,12H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine?
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine has a molecular weight of 222.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 60915392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).