2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol

C14H21NOS — CID 114756288

IUPAC2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol
SMILESOCCC1(CNCCSc2ccccc2)CC1
InChIInChI=1S/C14H21NOS/c16-10-8-14(6-7-14)12-15-9-11-17-13-4-2-1-3-5-13/h1-5,15-16H,6-12H2
InChIKeyHVBSYOQGHSSZRZ-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.53
Rot. Bonds8

About 2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol

2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol (PubChem CID 114756288) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol.

Molecular Properties

Compound Name2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol
PubChem CID114756288
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol
SMILESOCCC1(CNCCSc2ccccc2)CC1
InChIInChI=1S/C14H21NOS/c16-10-8-14(6-7-14)12-15-9-11-17-13-4-2-1-3-5-13/h1-5,15-16H,6-12H2
InChIKeyHVBSYOQGHSSZRZ-UHFFFAOYSA-N
XLogP2.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol?
The IUPAC name of 2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol (CID 114756288) is 2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol.
What is the SMILES notation for 2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol?
The canonical SMILES for 2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol is OCCC1(CNCCSc2ccccc2)CC1.
What is the InChIKey of 2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol?
The InChIKey is HVBSYOQGHSSZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c16-10-8-14(6-7-14)12-15-9-11-17-13-4-2-1-3-5-13/h1-5,15-16H,6-12H2.
What are the key properties of 2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol?
2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol has a molecular weight of 251.39 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol is sourced from PubChem (CID 114756288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).