[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol

C13H20ClNOS — CID 81159576

IUPAC[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol
SMILESCCN(CC)CCSc1ccc(CO)cc1Cl
InChIInChI=1S/C13H20ClNOS/c1-3-15(4-2)7-8-17-13-6-5-11(10-16)9-12(13)14/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyMXYNTVIPXUCXDT-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.27
Rot. Bonds7

About [3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol

[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol (PubChem CID 81159576) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is [3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol.

Molecular Properties

Compound Name[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol
PubChem CID81159576
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol
SMILESCCN(CC)CCSc1ccc(CO)cc1Cl
InChIInChI=1S/C13H20ClNOS/c1-3-15(4-2)7-8-17-13-6-5-11(10-16)9-12(13)14/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyMXYNTVIPXUCXDT-UHFFFAOYSA-N
XLogP3.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 81160613
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1-(3-chloro-4-propylsulfanylphenyl)-N-methylmethanamine
CID 81160889
4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde
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2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline
CID 66079996
5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione
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2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 81159850
3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid
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N'-[(3,4-dichlorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2058180

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol?
The IUPAC name of [3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol (CID 81159576) is [3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol.
What is the SMILES notation for [3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol?
The canonical SMILES for [3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol is CCN(CC)CCSc1ccc(CO)cc1Cl.
What is the InChIKey of [3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol?
The InChIKey is MXYNTVIPXUCXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-3-15(4-2)7-8-17-13-6-5-11(10-16)9-12(13)14/h5-6,9,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of [3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol?
[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol has a molecular weight of 273.83 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol is sourced from PubChem (CID 81159576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).