amino-(3-bromophenyl)methanethiol

C7H8BrNS — CID 116939544

IUPACamino-(3-bromophenyl)methanethiol
SMILESNC(S)c1cccc(Br)c1
InChIInChI=1S/C7H8BrNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4,7,10H,9H2
InChIKeyITPNCLUTDWFOFM-UHFFFAOYSA-N
MW218.12 g/mol
LogP2.34
Rot. Bonds1

About amino-(3-bromophenyl)methanethiol

amino-(3-bromophenyl)methanethiol (PubChem CID 116939544) has the molecular formula C7H8BrNS and a molecular weight of 218.12 g/mol. Its IUPAC name is amino-(3-bromophenyl)methanethiol.

Molecular Properties

Compound Nameamino-(3-bromophenyl)methanethiol
PubChem CID116939544
Molecular FormulaC7H8BrNS
Molecular Weight218.12 g/mol
Exact Mass216.96
IUPAC Nameamino-(3-bromophenyl)methanethiol
SMILESNC(S)c1cccc(Br)c1
InChIInChI=1S/C7H8BrNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4,7,10H,9H2
InChIKeyITPNCLUTDWFOFM-UHFFFAOYSA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-2,2-difluoroethanamine
CID 84699210
1-(3-bromophenyl)ethanamine;ethane
CID 142874111
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
(3-bromophenyl)-(3-methoxyphenyl)methanamine
CID 59671726
(3-bromophenyl)-cyclopropylmethanamine;hydrochloride
CID 166600425
O-[1-(3-bromophenyl)ethoxy]hydroxylamine
CID 87621823
4-(3-bromophenyl)pentan-2-amine
CID 83912731
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
1-(3-bromophenyl)-1-N-methylpropane-1,2-diamine
CID 116948153
2,3-diamino-3-(3-bromophenyl)propanoic acid
CID 116942287
2-(3-bromophenyl)propane-1-thiol
CID 115038075
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 54590075

Frequently Asked Questions

What is the IUPAC name of amino-(3-bromophenyl)methanethiol?
The IUPAC name of amino-(3-bromophenyl)methanethiol (CID 116939544) is amino-(3-bromophenyl)methanethiol.
What is the SMILES notation for amino-(3-bromophenyl)methanethiol?
The canonical SMILES for amino-(3-bromophenyl)methanethiol is NC(S)c1cccc(Br)c1.
What is the InChIKey of amino-(3-bromophenyl)methanethiol?
The InChIKey is ITPNCLUTDWFOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4,7,10H,9H2.
What are the key properties of amino-(3-bromophenyl)methanethiol?
amino-(3-bromophenyl)methanethiol has a molecular weight of 218.12 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(3-bromophenyl)methanethiol is sourced from PubChem (CID 116939544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).