bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol

C18H21Cl2NOS — CID 20573171

IUPACbicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol
SMILESCNCCC(C)(O)SCc1ccc(Cl)cc1Cl.c1cc2ccc1=2
InChIInChI=1S/C12H17Cl2NOS.C6H4/c1-12(16,5-6-15-2)17-8-9-3-4-10(13)7-11(9)14;1-2-6-4-3-5(1)6/h3-4,7,15-16H,5-6,8H2,1-2H3;1-4H
InChIKeyWIKGHROBSCDWOT-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.83
Rot. Bonds6

About bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol

bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol (PubChem CID 20573171) has the molecular formula C18H21Cl2NOS and a molecular weight of 370.35 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol
PubChem CID20573171
Molecular FormulaC18H21Cl2NOS
Molecular Weight370.35 g/mol
Exact Mass369.07
IUPAC Namebicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol
SMILESCNCCC(C)(O)SCc1ccc(Cl)cc1Cl.c1cc2ccc1=2
InChIInChI=1S/C12H17Cl2NOS.C6H4/c1-12(16,5-6-15-2)17-8-9-3-4-10(13)7-11(9)14;1-2-6-4-3-5(1)6/h3-4,7,15-16H,5-6,8H2,1-2H3;1-4H
InChIKeyWIKGHROBSCDWOT-UHFFFAOYSA-N
XLogP4.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide
CID 119431045
3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol
CID 20572988
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol
CID 20572812
1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol
CID 54141885
1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200655
1-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpropan-2-ol
CID 60885487
1-(2,4-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839755
1-[(2,4-dichlorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66229738
3-(2,4-dichlorophenyl)-2-methyl-N-[2-(methylamino)ethyl]propanamide
CID 119503882
2,4-dichloro-1-[(chloroamino)sulfanylmethyl]benzene
CID 142470358
[(2,4-dichlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium perchlorate
CID 44887465
1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene
CID 4295592

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol?
The IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol (CID 20573171) is bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol.
What is the SMILES notation for bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol?
The canonical SMILES for bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol is CNCCC(C)(O)SCc1ccc(Cl)cc1Cl.c1cc2ccc1=2.
What is the InChIKey of bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol?
The InChIKey is WIKGHROBSCDWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NOS.C6H4/c1-12(16,5-6-15-2)17-8-9-3-4-10(13)7-11(9)14;1-2-6-4-3-5(1)6/h3-4,7,15-16H,5-6,8H2,1-2H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol?
bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol has a molecular weight of 370.35 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol is sourced from PubChem (CID 20573171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).