1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene

C9H12NO2S2- — CID 168953020

IUPAC1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene
SMILESCSc1ccc(CCNS(=O)[O-])cc1
InChIInChI=1S/C9H13NO2S2/c1-13-9-4-2-8(3-5-9)6-7-10-14(11)12/h2-5,10H,6-7H2,1H3,(H,11,12)/p-1
InChIKeyCMIAGZWKYQZXQA-UHFFFAOYSA-M
MW230.33 g/mol
LogP1.33
Rot. Bonds5

About 1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene

1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene (PubChem CID 168953020) has the molecular formula C9H12NO2S2- and a molecular weight of 230.33 g/mol. Its IUPAC name is 1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene
PubChem CID168953020
Molecular FormulaC9H12NO2S2-
Molecular Weight230.33 g/mol
Exact Mass230.03
IUPAC Name1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene
SMILESCSc1ccc(CCNS(=O)[O-])cc1
InChIInChI=1S/C9H13NO2S2/c1-13-9-4-2-8(3-5-9)6-7-10-14(11)12/h2-5,10H,6-7H2,1H3,(H,11,12)/p-1
InChIKeyCMIAGZWKYQZXQA-UHFFFAOYSA-M
XLogP1.33
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(sulfinatoamino)ethyl]pyridine
CID 69181611
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 64866405
N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
CID 115206026
N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 110790560
1-methyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 115169381
2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115205015
N-[2-(4-methylsulfanylphenyl)ethyl]cyclopentanamine
CID 96661182
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115202135
4-methylsulfanyl-N-(2-phenylethyl)benzenesulfonamide
CID 961989
5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one
CID 115236700

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene?
The IUPAC name of 1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene (CID 168953020) is 1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene.
What is the SMILES notation for 1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene?
The canonical SMILES for 1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene is CSc1ccc(CCNS(=O)[O-])cc1.
What is the InChIKey of 1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene?
The InChIKey is CMIAGZWKYQZXQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO2S2/c1-13-9-4-2-8(3-5-9)6-7-10-14(11)12/h2-5,10H,6-7H2,1H3,(H,11,12)/p-1.
What are the key properties of 1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene?
1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene has a molecular weight of 230.33 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene is sourced from PubChem (CID 168953020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).