4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate

C8H17NO2S — CID 142844835

IUPAC4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate
SMILESCc1ccc(N)cc1.O.OCS.[H][H]
InChIInChI=1S/C7H9N.CH4OS.H2O.H2/c1-6-2-4-7(8)5-3-6;2-1-3;;/h2-5H,8H2,1H3;2-3H,1H2;1H2;1H
InChIKeyXIXSQEHIEMBUGU-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.86
Rot. Bonds

About 4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate

4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate (PubChem CID 142844835) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate.

Molecular Properties

Compound Name4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate
PubChem CID142844835
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate
SMILESCc1ccc(N)cc1.O.OCS.[H][H]
InChIInChI=1S/C7H9N.CH4OS.H2O.H2/c1-6-2-4-7(8)5-3-6;2-1-3;;/h2-5H,8H2,1H3;2-3H,1H2;1H2;1H
InChIKeyXIXSQEHIEMBUGU-UHFFFAOYSA-N
XLogP0.86
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate?
The IUPAC name of 4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate (CID 142844835) is 4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate.
What is the SMILES notation for 4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate?
The canonical SMILES for 4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate is Cc1ccc(N)cc1.O.OCS.[H][H].
What is the InChIKey of 4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate?
The InChIKey is XIXSQEHIEMBUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.CH4OS.H2O.H2/c1-6-2-4-7(8)5-3-6;2-1-3;;/h2-5H,8H2,1H3;2-3H,1H2;1H2;1H.
What are the key properties of 4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate?
4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate has a molecular weight of 191.30 g/mol, XLogP of 0.86, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline;molecular hydrogen;sulfanylmethanol;hydrate is sourced from PubChem (CID 142844835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).