4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine

C14H19ClN2O2S — CID 142871887

IUPAC4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine
SMILESCCCCOc1ccc(S)cc1Cl.Cc1cc(N)no1
InChIInChI=1S/C10H13ClOS.C4H6N2O/c1-2-3-6-12-10-5-4-8(13)7-9(10)11;1-3-2-4(5)6-7-3/h4-5,7,13H,2-3,6H2,1H3;2H,1H3,(H2,5,6)
InChIKeyNXIKNJAUBLWBNF-UHFFFAOYSA-N
MW314.84 g/mol
LogP4.37
Rot. Bonds4

About 4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine

4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine (PubChem CID 142871887) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine
PubChem CID142871887
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine
SMILESCCCCOc1ccc(S)cc1Cl.Cc1cc(N)no1
InChIInChI=1S/C10H13ClOS.C4H6N2O/c1-2-3-6-12-10-5-4-8(13)7-9(10)11;1-3-2-4(5)6-7-3/h4-5,7,13H,2-3,6H2,1H3;2H,1H3,(H2,5,6)
InChIKeyNXIKNJAUBLWBNF-UHFFFAOYSA-N
XLogP4.37
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1,2-oxazol-3-amine;4-pentan-2-ylbenzenethiol
CID 142871973
3-chloro-4-pentoxyaniline;hydrochloride
CID 134110655
3-chloro-4-nonoxyaniline
CID 43129005
O-[(4-butoxy-3-chlorophenyl)methyl]hydroxylamine
CID 13380966
hydroxylamine;5-methyl-1,2-oxazol-3-amine;hydrochloride
CID 174888282
4-butoxy-2-chloro-5-methylaniline
CID 115555294
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
3,4-dipropoxybenzenethiol
CID 28939740
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 2510840
4-butoxy-5-chloro-2-methoxyaniline
CID 131848144
(3-chloro-4-decoxyphenyl)-phenyldiazene
CID 101410584

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine?
The IUPAC name of 4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine (CID 142871887) is 4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine.
What is the SMILES notation for 4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine?
The canonical SMILES for 4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine is CCCCOc1ccc(S)cc1Cl.Cc1cc(N)no1.
What is the InChIKey of 4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine?
The InChIKey is NXIKNJAUBLWBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS.C4H6N2O/c1-2-3-6-12-10-5-4-8(13)7-9(10)11;1-3-2-4(5)6-7-3/h4-5,7,13H,2-3,6H2,1H3;2H,1H3,(H2,5,6).
What are the key properties of 4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine?
4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine has a molecular weight of 314.84 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-chlorobenzenethiol;5-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 142871887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).