2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine

C12H16ClNS — CID 62583508

IUPAC2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine
SMILESClc1ccc(SCCNCC2CC2)cc1
InChIInChI=1S/C12H16ClNS/c13-11-3-5-12(6-4-11)15-8-7-14-9-10-1-2-10/h3-6,10,14H,1-2,7-9H2
InChIKeyXNGVJKXDDXKVPT-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.43
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine

2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine (PubChem CID 62583508) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine
PubChem CID62583508
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine
SMILESClc1ccc(SCCNCC2CC2)cc1
InChIInChI=1S/C12H16ClNS/c13-11-3-5-12(6-4-11)15-8-7-14-9-10-1-2-10/h3-6,10,14H,1-2,7-9H2
InChIKeyXNGVJKXDDXKVPT-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.43
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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Related Compounds

N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine
CID 2299864
2-(2-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine
CID 62582805
N-(cyclopropylmethyl)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethanamine
CID 62576543
4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529800
N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 113318449
N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine
CID 114146454
N-[2-(4-chlorophenyl)sulfanylethyl]hexan-1-amine
CID 60661954
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 119691502
N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine
CID 115572897
4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119644684
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 9258804

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine (CID 62583508) is 2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine is Clc1ccc(SCCNCC2CC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine?
The InChIKey is XNGVJKXDDXKVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c13-11-3-5-12(6-4-11)15-8-7-14-9-10-1-2-10/h3-6,10,14H,1-2,7-9H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine?
2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine has a molecular weight of 241.79 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine is sourced from PubChem (CID 62583508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).