ethane;1-[phenylsulfanyl(propyl)amino]ethanol

C13H23NOS — CID 177142250

IUPACethane;1-[phenylsulfanyl(propyl)amino]ethanol
SMILESCC.CCCN(Sc1ccccc1)C(C)O
InChIInChI=1S/C11H17NOS.C2H6/c1-3-9-12(10(2)13)14-11-7-5-4-6-8-11;1-2/h4-8,10,13H,3,9H2,1-2H3;1-2H3
InChIKeyRKPGJTJFMHFKAX-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.77
Rot. Bonds5

About ethane;1-[phenylsulfanyl(propyl)amino]ethanol

ethane;1-[phenylsulfanyl(propyl)amino]ethanol (PubChem CID 177142250) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is ethane;1-[phenylsulfanyl(propyl)amino]ethanol.

Molecular Properties

Compound Nameethane;1-[phenylsulfanyl(propyl)amino]ethanol
PubChem CID177142250
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Nameethane;1-[phenylsulfanyl(propyl)amino]ethanol
SMILESCC.CCCN(Sc1ccccc1)C(C)O
InChIInChI=1S/C11H17NOS.C2H6/c1-3-9-12(10(2)13)14-11-7-5-4-6-8-11;1-2/h4-8,10,13H,3,9H2,1-2H3;1-2H3
InChIKeyRKPGJTJFMHFKAX-UHFFFAOYSA-N
XLogP3.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-phenylsulfanylbutan-1-amine
CID 91484736
4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid
CID 88528825
2-(dipropylamino)-1-(4-phenylphenyl)ethanol
CID 82215884
(1S,2R)-2-(dipropylamino)-1-phenylpropan-1-ol
CID 11118019
phenyl N,N-dipropylcarbamodithioate
CID 132502476
N-methyl-N-phenylsulfanylhydroxylamine
CID 126575432
2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
CID 79227310
S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate
CID 57173149
3-[benzyl(propyl)amino]butan-2-ol
CID 131042967
(1S)-1-[2-[propan-2-yl(propyl)amino]phenyl]propan-1-ol
CID 103959740
2-phenyl-2-phenylsulfanyl-N,N-dipropylacetamide
CID 3702485
N,N-dipropylpropan-1-amine;toluene
CID 142167047

Frequently Asked Questions

What is the IUPAC name of ethane;1-[phenylsulfanyl(propyl)amino]ethanol?
The IUPAC name of ethane;1-[phenylsulfanyl(propyl)amino]ethanol (CID 177142250) is ethane;1-[phenylsulfanyl(propyl)amino]ethanol.
What is the SMILES notation for ethane;1-[phenylsulfanyl(propyl)amino]ethanol?
The canonical SMILES for ethane;1-[phenylsulfanyl(propyl)amino]ethanol is CC.CCCN(Sc1ccccc1)C(C)O.
What is the InChIKey of ethane;1-[phenylsulfanyl(propyl)amino]ethanol?
The InChIKey is RKPGJTJFMHFKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS.C2H6/c1-3-9-12(10(2)13)14-11-7-5-4-6-8-11;1-2/h4-8,10,13H,3,9H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[phenylsulfanyl(propyl)amino]ethanol?
ethane;1-[phenylsulfanyl(propyl)amino]ethanol has a molecular weight of 241.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[phenylsulfanyl(propyl)amino]ethanol is sourced from PubChem (CID 177142250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).