(Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol

C13H17Cl2NOS — CID 88904671

IUPAC(Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol
SMILESCCCCCOc1c(Cl)cc(/C(N)=C/S)cc1Cl
InChIInChI=1S/C13H17Cl2NOS/c1-2-3-4-5-17-13-10(14)6-9(7-11(13)15)12(16)8-18/h6-8,18H,2-5,16H2,1H3/b12-8-
InChIKeyDBKAYUPLAKFHLX-WQLSENKSSA-N
MW306.26 g/mol
LogP4.75
Rot. Bonds6

About (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol

(Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol (PubChem CID 88904671) has the molecular formula C13H17Cl2NOS and a molecular weight of 306.26 g/mol. Its IUPAC name is (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol.

Molecular Properties

Compound Name(Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol
PubChem CID88904671
Molecular FormulaC13H17Cl2NOS
Molecular Weight306.26 g/mol
Exact Mass305.04
IUPAC Name(Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol
SMILESCCCCCOc1c(Cl)cc(/C(N)=C/S)cc1Cl
InChIInChI=1S/C13H17Cl2NOS/c1-2-3-4-5-17-13-10(14)6-9(7-11(13)15)12(16)8-18/h6-8,18H,2-5,16H2,1H3/b12-8-
InChIKeyDBKAYUPLAKFHLX-WQLSENKSSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butoxy-3,5-dichlorobenzoyl chloride
CID 87280604
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
CID 20992023
(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate
CID 18848445
N-(4-acetamidophenyl)-3,5-dichloro-4-pentoxybenzamide
CID 18848410
4-butoxy-3,5-dichlorophenol
CID 91234331
3-chloro-4-hexoxy-5-methoxybenzoyl chloride
CID 10063669
3,5-dichloro-N-(4-chlorophenyl)-4-heptoxybenzamide
CID 18848534
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
CID 82550718
3-chloro-4-dodecoxybenzamide
CID 172740881
3,5-dichloro-4-pentoxy-N-(4-sulfamoylphenyl)benzamide
CID 18848400

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol?
The IUPAC name of (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol (CID 88904671) is (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol.
What is the SMILES notation for (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol?
The canonical SMILES for (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol is CCCCCOc1c(Cl)cc(/C(N)=C/S)cc1Cl.
What is the InChIKey of (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol?
The InChIKey is DBKAYUPLAKFHLX-WQLSENKSSA-N. The full InChI is InChI=1S/C13H17Cl2NOS/c1-2-3-4-5-17-13-10(14)6-9(7-11(13)15)12(16)8-18/h6-8,18H,2-5,16H2,1H3/b12-8-.
What are the key properties of (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol?
(Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol has a molecular weight of 306.26 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol is sourced from PubChem (CID 88904671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).