N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine

C9H13NOS — CID 5256280

IUPACN-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine
SMILESCc1ccc(C(S)N(C)O)cc1
InChIInChI=1S/C9H13NOS/c1-7-3-5-8(6-4-7)9(12)10(2)11/h3-6,9,11-12H,1-2H3
InChIKeyAWYWQLMYYPHZIP-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.24
Rot. Bonds2

About N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine

N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine (PubChem CID 5256280) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine.

Molecular Properties

Compound NameN-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine
PubChem CID5256280
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC NameN-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine
SMILESCc1ccc(C(S)N(C)O)cc1
InChIInChI=1S/C9H13NOS/c1-7-3-5-8(6-4-7)9(12)10(2)11/h3-6,9,11-12H,1-2H3
InChIKeyAWYWQLMYYPHZIP-UHFFFAOYSA-N
XLogP2.24
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-2-sulfanylethanol
CID 586176
2-[2-hydroxyethoxy-(4-methylphenyl)methoxy]ethanol
CID 129088325
2-(4-methylphenyl)-2-sulfanylacetonitrile
CID 23207846
1-[[[2-amino-1-(4-methylphenyl)propyl]-methylamino]methyl]cyclopentan-1-ol
CID 114948033
amino-(4-methylphenyl)methanol
CID 70304176
(4-methylphenyl)-[4-(4-methylphenyl)phenyl]methanol
CID 143325793
[fluoro-(4-methylphenyl)methyl]phosphane
CID 144982397
4-chloro-4-(4-methylphenyl)butan-1-ol
CID 82366948
2,3,3-trifluoro-N,N-dimethyl-1-(4-methylphenyl)prop-2-en-1-amine
CID 11009737
3-(dimethylamino)-1-(4-methylphenyl)propan-1-ol
CID 13013916
N,N-dimethyl-1-(4-methylphenyl)-1-phenylmethanamine
CID 102196523
N,N-dimethyl-2-(4-methylphenyl)propan-1-amine
CID 143373779

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine?
The IUPAC name of N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine (CID 5256280) is N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine.
What is the SMILES notation for N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine?
The canonical SMILES for N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine is Cc1ccc(C(S)N(C)O)cc1.
What is the InChIKey of N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine?
The InChIKey is AWYWQLMYYPHZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-7-3-5-8(6-4-7)9(12)10(2)11/h3-6,9,11-12H,1-2H3.
What are the key properties of N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine?
N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine has a molecular weight of 183.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine is sourced from PubChem (CID 5256280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).