3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane

C13H22ClNS — CID 142935901

IUPAC3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane
SMILESCC.Cc1ccc(CSCCCN)cc1Cl
InChIInChI=1S/C11H16ClNS.C2H6/c1-9-3-4-10(7-11(9)12)8-14-6-2-5-13;1-2/h3-4,7H,2,5-6,8,13H2,1H3;1-2H3
InChIKeyVPBQDGUQLNXNJJ-UHFFFAOYSA-N
MW259.85 g/mol
LogP4.26
Rot. Bonds5

About 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane

3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane (PubChem CID 142935901) has the molecular formula C13H22ClNS and a molecular weight of 259.85 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane
PubChem CID142935901
Molecular FormulaC13H22ClNS
Molecular Weight259.85 g/mol
Exact Mass259.12
IUPAC Name3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane
SMILESCC.Cc1ccc(CSCCCN)cc1Cl
InChIInChI=1S/C11H16ClNS.C2H6/c1-9-3-4-10(7-11(9)12)8-14-6-2-5-13;1-2/h3-4,7H,2,5-6,8,13H2,1H3;1-2H3
InChIKeyVPBQDGUQLNXNJJ-UHFFFAOYSA-N
XLogP4.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane (CID 142935901) is 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane is CC.Cc1ccc(CSCCCN)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane?
The InChIKey is VPBQDGUQLNXNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS.C2H6/c1-9-3-4-10(7-11(9)12)8-14-6-2-5-13;1-2/h3-4,7H,2,5-6,8,13H2,1H3;1-2H3.
What are the key properties of 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane?
3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane has a molecular weight of 259.85 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine;ethane is sourced from PubChem (CID 142935901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).