2-amino-5-(3-bromopropyl)benzenethiol

C9H12BrNS — CID 118818267

IUPAC2-amino-5-(3-bromopropyl)benzenethiol
SMILESNc1ccc(CCCBr)cc1S
InChIInChI=1S/C9H12BrNS/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,12H,1-2,5,11H2
InChIKeyBWGPDDXENBRTQR-UHFFFAOYSA-N
MW246.17 g/mol
LogP2.88
Rot. Bonds3

About 2-amino-5-(3-bromopropyl)benzenethiol

2-amino-5-(3-bromopropyl)benzenethiol (PubChem CID 118818267) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 2-amino-5-(3-bromopropyl)benzenethiol.

Molecular Properties

Compound Name2-amino-5-(3-bromopropyl)benzenethiol
PubChem CID118818267
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name2-amino-5-(3-bromopropyl)benzenethiol
SMILESNc1ccc(CCCBr)cc1S
InChIInChI=1S/C9H12BrNS/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,12H,1-2,5,11H2
InChIKeyBWGPDDXENBRTQR-UHFFFAOYSA-N
XLogP2.88
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-hexylbenzenethiol;zinc
CID 67602653
2-amino-5-(2-chloroethyl)benzenethiol
CID 116994226
2-amino-5-(3-amino-3-methylbutyl)benzenethiol
CID 116994200
5-(3-bromopropyl)-2-sulfanylbenzonitrile
CID 131169291
4-(4-amino-3-sulfanylphenyl)butan-2-one
CID 116994252
1,3-bis(3-bromopropyl)benzene;ethane
CID 155596477
4-(3-bromopropyl)-1-chloro-2-iodobenzene
CID 118818875
1-(3-bromopropyl)-3-propylbenzene
CID 116545899
4-(3-bromopropyl)-2-ethyl-1-iodobenzene
CID 118835842
2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol
CID 116998435
4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline
CID 139903302
4-(3-aminopropyl)benzene-1,2-diamine
CID 82502911

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-bromopropyl)benzenethiol?
The IUPAC name of 2-amino-5-(3-bromopropyl)benzenethiol (CID 118818267) is 2-amino-5-(3-bromopropyl)benzenethiol.
What is the SMILES notation for 2-amino-5-(3-bromopropyl)benzenethiol?
The canonical SMILES for 2-amino-5-(3-bromopropyl)benzenethiol is Nc1ccc(CCCBr)cc1S.
What is the InChIKey of 2-amino-5-(3-bromopropyl)benzenethiol?
The InChIKey is BWGPDDXENBRTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,12H,1-2,5,11H2.
What are the key properties of 2-amino-5-(3-bromopropyl)benzenethiol?
2-amino-5-(3-bromopropyl)benzenethiol has a molecular weight of 246.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-bromopropyl)benzenethiol is sourced from PubChem (CID 118818267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).