2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol

C12H18ClNOS — CID 114864407

IUPAC2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol
SMILESCC(C)NCc1ccc(Cl)cc1SCCO
InChIInChI=1S/C12H18ClNOS/c1-9(2)14-8-10-3-4-11(13)7-12(10)16-6-5-15/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyNGUKPYQGTGVVHR-UHFFFAOYSA-N
MW259.80 g/mol
LogP2.92
Rot. Bonds6

About 2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol

2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol (PubChem CID 114864407) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol
PubChem CID114864407
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol
SMILESCC(C)NCc1ccc(Cl)cc1SCCO
InChIInChI=1S/C12H18ClNOS/c1-9(2)14-8-10-3-4-11(13)7-12(10)16-6-5-15/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyNGUKPYQGTGVVHR-UHFFFAOYSA-N
XLogP2.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114864996
2-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylethanol
CID 114865536
N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 114864502
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 114864751
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726
N-[(2-butyl-4-chlorophenyl)methyl]propan-2-amine
CID 106659183
N-[[5-chloro-2-(4-methylphenyl)phenyl]methyl]propan-2-amine
CID 66160680
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
(2R)-2-[(2,4-dichlorophenyl)methylamino]propan-1-ol
CID 93082944
4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 114863676
methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 114865525
(3R)-3-[(2-bromo-4-chlorophenyl)methylamino]butan-1-ol
CID 103854651

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol?
The IUPAC name of 2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol (CID 114864407) is 2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol.
What is the SMILES notation for 2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol?
The canonical SMILES for 2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol is CC(C)NCc1ccc(Cl)cc1SCCO.
What is the InChIKey of 2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol?
The InChIKey is NGUKPYQGTGVVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-9(2)14-8-10-3-4-11(13)7-12(10)16-6-5-15/h3-4,7,9,14-15H,5-6,8H2,1-2H3.
What are the key properties of 2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol?
2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol has a molecular weight of 259.80 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol is sourced from PubChem (CID 114864407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).