4-[(4-aminosulfanylphenyl)methyl]benzenethiol

C13H13NS2 — CID 141368734

IUPAC4-[(4-aminosulfanylphenyl)methyl]benzenethiol
SMILESNSc1ccc(Cc2ccc(S)cc2)cc1
InChIInChI=1S/C13H13NS2/c14-16-13-7-3-11(4-8-13)9-10-1-5-12(15)6-2-10/h1-8,15H,9,14H2
InChIKeyVDSMKIWAKVAWFM-UHFFFAOYSA-N
MW247.39 g/mol
LogP3.53
Rot. Bonds3

About 4-[(4-aminosulfanylphenyl)methyl]benzenethiol

4-[(4-aminosulfanylphenyl)methyl]benzenethiol (PubChem CID 141368734) has the molecular formula C13H13NS2 and a molecular weight of 247.39 g/mol. Its IUPAC name is 4-[(4-aminosulfanylphenyl)methyl]benzenethiol.

Molecular Properties

Compound Name4-[(4-aminosulfanylphenyl)methyl]benzenethiol
PubChem CID141368734
Molecular FormulaC13H13NS2
Molecular Weight247.39 g/mol
Exact Mass247.05
IUPAC Name4-[(4-aminosulfanylphenyl)methyl]benzenethiol
SMILESNSc1ccc(Cc2ccc(S)cc2)cc1
InChIInChI=1S/C13H13NS2/c14-16-13-7-3-11(4-8-13)9-10-1-5-12(15)6-2-10/h1-8,15H,9,14H2
InChIKeyVDSMKIWAKVAWFM-UHFFFAOYSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylphenyl)methylsulfanyl]benzenethiol
CID 59131549
S-(4-aminophenyl)thiohydroxylamine
CID 57126015
4-aminosulfanylphenol
CID 18172255
S-[4-[2-(ethylamino)ethyl]phenyl]thiohydroxylamine
CID 143713832
4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol
CID 177164088
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-ethylbenzenethiol;trihydrofluoride
CID 173110681
2-[2-(4-sulfanylphenyl)acetyl]oxyethyl 2-(4-sulfanylphenyl)acetate
CID 158542822
1-benzyl-4-methylsulfanylbenzene
CID 23524923
4-[4-[4-[4-(4-phenylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzenethiol
CID 102317381
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminosulfanylphenyl)methyl]benzenethiol?
The IUPAC name of 4-[(4-aminosulfanylphenyl)methyl]benzenethiol (CID 141368734) is 4-[(4-aminosulfanylphenyl)methyl]benzenethiol.
What is the SMILES notation for 4-[(4-aminosulfanylphenyl)methyl]benzenethiol?
The canonical SMILES for 4-[(4-aminosulfanylphenyl)methyl]benzenethiol is NSc1ccc(Cc2ccc(S)cc2)cc1.
What is the InChIKey of 4-[(4-aminosulfanylphenyl)methyl]benzenethiol?
The InChIKey is VDSMKIWAKVAWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS2/c14-16-13-7-3-11(4-8-13)9-10-1-5-12(15)6-2-10/h1-8,15H,9,14H2.
What are the key properties of 4-[(4-aminosulfanylphenyl)methyl]benzenethiol?
4-[(4-aminosulfanylphenyl)methyl]benzenethiol has a molecular weight of 247.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminosulfanylphenyl)methyl]benzenethiol is sourced from PubChem (CID 141368734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).