N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine

C12H16ClNS2 — CID 115572897

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine
SMILESClc1ccc(SCCNC2CCSC2)cc1
InChIInChI=1S/C12H16ClNS2/c13-10-1-3-12(4-2-10)16-8-6-14-11-5-7-15-9-11/h1-4,11,14H,5-9H2
InChIKeyFGOVVCBWFOIJGG-UHFFFAOYSA-N
MW273.85 g/mol
LogP3.53
Rot. Bonds5

About N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine

N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine (PubChem CID 115572897) has the molecular formula C12H16ClNS2 and a molecular weight of 273.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine
PubChem CID115572897
Molecular FormulaC12H16ClNS2
Molecular Weight273.85 g/mol
Exact Mass273.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine
SMILESClc1ccc(SCCNC2CCSC2)cc1
InChIInChI=1S/C12H16ClNS2/c13-10-1-3-12(4-2-10)16-8-6-14-11-5-7-15-9-11/h1-4,11,14H,5-9H2
InChIKeyFGOVVCBWFOIJGG-UHFFFAOYSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.85
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine
CID 62583508
N-[2-(2-chlorophenoxy)ethyl]thiolan-3-amine
CID 115895663
N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine
CID 103707744
3-(4-chlorophenyl)sulfanylthiolane
CID 138663261
N-[2-(4-methoxyphenyl)sulfanylethyl]cyclopropanamine
CID 61385788
N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine
CID 2299864
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
N-[(4-chlorothiophen-3-yl)methyl]thiolan-3-amine
CID 131089862
N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine
CID 63098142
N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine
CID 103701631
N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
CID 62583747
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine (CID 115572897) is N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine is Clc1ccc(SCCNC2CCSC2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine?
The InChIKey is FGOVVCBWFOIJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS2/c13-10-1-3-12(4-2-10)16-8-6-14-11-5-7-15-9-11/h1-4,11,14H,5-9H2.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine?
N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine has a molecular weight of 273.85 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]thiolan-3-amine is sourced from PubChem (CID 115572897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).