N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine

C12H18ClNOS2 — CID 106495878

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine
SMILESClc1ccc(CNCCSCC2CCCO2)s1
InChIInChI=1S/C12H18ClNOS2/c13-12-4-3-11(17-12)8-14-5-7-16-9-10-2-1-6-15-10/h3-4,10,14H,1-2,5-9H2
InChIKeyDCJDLDSJJCDGOQ-UHFFFAOYSA-N
MW291.87 g/mol
LogP3.40
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine (PubChem CID 106495878) has the molecular formula C12H18ClNOS2 and a molecular weight of 291.87 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine
PubChem CID106495878
Molecular FormulaC12H18ClNOS2
Molecular Weight291.87 g/mol
Exact Mass291.05
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine
SMILESClc1ccc(CNCCSCC2CCCO2)s1
InChIInChI=1S/C12H18ClNOS2/c13-12-4-3-11(17-12)8-14-5-7-16-9-10-2-1-6-15-10/h3-4,10,14H,1-2,5-9H2
InChIKeyDCJDLDSJJCDGOQ-UHFFFAOYSA-N
XLogP3.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.87
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-ethylsulfanylethanamine
CID 62576712
2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 62578252
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 104668498
N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615198
2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 113219525
N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106495892
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine
CID 106495895
N-[(5-ethylthiophen-2-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362826
N-[(5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654114
3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 106495335

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine (CID 106495878) is N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine is Clc1ccc(CNCCSCC2CCCO2)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The InChIKey is DCJDLDSJJCDGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS2/c13-12-4-3-11(17-12)8-14-5-7-16-9-10-2-1-6-15-10/h3-4,10,14H,1-2,5-9H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine has a molecular weight of 291.87 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 106495878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).