2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol

C18H21Cl2NOS — CID 68588500

IUPAC2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol
SMILESCC(N)(CO)CCCc1ccc(Sc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C18H21Cl2NOS/c1-18(21,12-22)9-3-4-13-7-8-16(11-17(13)20)23-15-6-2-5-14(19)10-15/h2,5-8,10-11,22H,3-4,9,12,21H2,1H3
InChIKeyJIJJCMKTBAQEEU-UHFFFAOYSA-N
MW370.35 g/mol
LogP5.18
Rot. Bonds7

About 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol

2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol (PubChem CID 68588500) has the molecular formula C18H21Cl2NOS and a molecular weight of 370.35 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol
PubChem CID68588500
Molecular FormulaC18H21Cl2NOS
Molecular Weight370.35 g/mol
Exact Mass369.07
IUPAC Name2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol
SMILESCC(N)(CO)CCCc1ccc(Sc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C18H21Cl2NOS/c1-18(21,12-22)9-3-4-13-7-8-16(11-17(13)20)23-15-6-2-5-14(19)10-15/h2,5-8,10-11,22H,3-4,9,12,21H2,1H3
InChIKeyJIJJCMKTBAQEEU-UHFFFAOYSA-N
XLogP5.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.35
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-2-{2-[3-chloro-2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 46202559
2-Amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol
CID 46202230
2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287557
2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol hydrochloride
CID 23078179
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
CID 23078180
[2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid
CID 23094208
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride
CID 23094222
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol
CID 23094223
(r)-2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-methylpentan-1-ol
CID 24880181
(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
CID 24890499
(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25014617

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol?
The IUPAC name of 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol (CID 68588500) is 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol.
What is the SMILES notation for 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol?
The canonical SMILES for 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol is CC(N)(CO)CCCc1ccc(Sc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol?
The InChIKey is JIJJCMKTBAQEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NOS/c1-18(21,12-22)9-3-4-13-7-8-16(11-17(13)20)23-15-6-2-5-14(19)10-15/h2,5-8,10-11,22H,3-4,9,12,21H2,1H3.
What are the key properties of 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol?
2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol has a molecular weight of 370.35 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol is sourced from PubChem (CID 68588500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).