4-(2-phenylsulfanylethoxy)benzene-1,2-diamine

C14H16N2OS — CID 21496504

IUPAC4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
SMILESNc1ccc(OCCSc2ccccc2)cc1N
InChIInChI=1S/C14H16N2OS/c15-13-7-6-11(10-14(13)16)17-8-9-18-12-4-2-1-3-5-12/h1-7,10H,8-9,15-16H2
InChIKeyFVJLYUFCSZQCRO-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.02
Rot. Bonds5

About 4-(2-phenylsulfanylethoxy)benzene-1,2-diamine

4-(2-phenylsulfanylethoxy)benzene-1,2-diamine (PubChem CID 21496504) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
PubChem CID21496504
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
SMILESNc1ccc(OCCSc2ccccc2)cc1N
InChIInChI=1S/C14H16N2OS/c15-13-7-6-11(10-14(13)16)17-8-9-18-12-4-2-1-3-5-12/h1-7,10H,8-9,15-16H2
InChIKeyFVJLYUFCSZQCRO-UHFFFAOYSA-N
XLogP3.02
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 79211754
2-nitro-4-(2-phenylsulfanylethoxy)aniline
CID 21496502
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline
CID 79213276
2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79228830
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene
CID 79403226
3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
CID 79228420
N,N-dimethyl-3-(2-phenylsulfanylethoxy)aniline
CID 79403547
3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 79134561

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylethoxy)benzene-1,2-diamine?
The IUPAC name of 4-(2-phenylsulfanylethoxy)benzene-1,2-diamine (CID 21496504) is 4-(2-phenylsulfanylethoxy)benzene-1,2-diamine.
What is the SMILES notation for 4-(2-phenylsulfanylethoxy)benzene-1,2-diamine?
The canonical SMILES for 4-(2-phenylsulfanylethoxy)benzene-1,2-diamine is Nc1ccc(OCCSc2ccccc2)cc1N.
What is the InChIKey of 4-(2-phenylsulfanylethoxy)benzene-1,2-diamine?
The InChIKey is FVJLYUFCSZQCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c15-13-7-6-11(10-14(13)16)17-8-9-18-12-4-2-1-3-5-12/h1-7,10H,8-9,15-16H2.
What are the key properties of 4-(2-phenylsulfanylethoxy)benzene-1,2-diamine?
4-(2-phenylsulfanylethoxy)benzene-1,2-diamine has a molecular weight of 260.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethoxy)benzene-1,2-diamine is sourced from PubChem (CID 21496504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).