1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol

C10H12Cl2O3S — CID 171874050

IUPAC1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESOc1cc(Cl)c(C(O)C(O)CCS)cc1Cl
InChIInChI=1S/C10H12Cl2O3S/c11-6-4-9(14)7(12)3-5(6)10(15)8(13)1-2-16/h3-4,8,10,13-16H,1-2H2
InChIKeyBKXWQTGKVHMYRW-UHFFFAOYSA-N
MW283.18 g/mol
LogP2.41
Rot. Bonds4

About 1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol

1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874050) has the molecular formula C10H12Cl2O3S and a molecular weight of 283.18 g/mol. Its IUPAC name is 1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874050
Molecular FormulaC10H12Cl2O3S
Molecular Weight283.18 g/mol
Exact Mass281.99
IUPAC Name1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESOc1cc(Cl)c(C(O)C(O)CCS)cc1Cl
InChIInChI=1S/C10H12Cl2O3S/c11-6-4-9(14)7(12)3-5(6)10(15)8(13)1-2-16/h3-4,8,10,13-16H,1-2H2
InChIKeyBKXWQTGKVHMYRW-UHFFFAOYSA-N
XLogP2.41
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dichloro-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877633
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
CID 171874110
1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874048
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
1-(2,6-dichloro-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873906
1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol
CID 171893875
1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873688
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
1-(2-amino-4,5-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874160
2,5-dichloro-4-(difluoromethyl)phenol
CID 119008857

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol (CID 171874050) is 1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol is Oc1cc(Cl)c(C(O)C(O)CCS)cc1Cl.
What is the InChIKey of 1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is BKXWQTGKVHMYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O3S/c11-6-4-9(14)7(12)3-5(6)10(15)8(13)1-2-16/h3-4,8,10,13-16H,1-2H2.
What are the key properties of 1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 283.18 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).