2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol

C12H18ClNO2S — CID 63807330

IUPAC2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol
SMILESCOCCNCc1c(Cl)cccc1SCCO
InChIInChI=1S/C12H18ClNO2S/c1-16-7-5-14-9-10-11(13)3-2-4-12(10)17-8-6-15/h2-4,14-15H,5-9H2,1H3
InChIKeyULFCQKXOTVTRGW-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.16
Rot. Bonds8

About 2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol

2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol (PubChem CID 63807330) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol
PubChem CID63807330
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol
SMILESCOCCNCc1c(Cl)cccc1SCCO
InChIInChI=1S/C12H18ClNO2S/c1-16-7-5-14-9-10-11(13)3-2-4-12(10)17-8-6-15/h2-4,14-15H,5-9H2,1H3
InChIKeyULFCQKXOTVTRGW-UHFFFAOYSA-N
XLogP2.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol?
The IUPAC name of 2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol (CID 63807330) is 2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol.
What is the SMILES notation for 2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol?
The canonical SMILES for 2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol is COCCNCc1c(Cl)cccc1SCCO.
What is the InChIKey of 2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol?
The InChIKey is ULFCQKXOTVTRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-16-7-5-14-9-10-11(13)3-2-4-12(10)17-8-6-15/h2-4,14-15H,5-9H2,1H3.
What are the key properties of 2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol?
2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol has a molecular weight of 275.80 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylethanol is sourced from PubChem (CID 63807330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).