1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol

C10H13ClO2S — CID 20556082

IUPAC1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol
SMILESCC(O)(CS)COc1cccc(Cl)c1
InChIInChI=1S/C10H13ClO2S/c1-10(12,7-14)6-13-9-4-2-3-8(11)5-9/h2-5,12,14H,6-7H2,1H3
InChIKeyYBKDPFPMZYFTOQ-UHFFFAOYSA-N
MW232.73 g/mol
LogP2.40
Rot. Bonds4

About 1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol

1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol (PubChem CID 20556082) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol
PubChem CID20556082
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol
SMILESCC(O)(CS)COc1cccc(Cl)c1
InChIInChI=1S/C10H13ClO2S/c1-10(12,7-14)6-13-9-4-2-3-8(11)5-9/h2-5,12,14H,6-7H2,1H3
InChIKeyYBKDPFPMZYFTOQ-UHFFFAOYSA-N
XLogP2.40
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66335627
1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene
CID 64995020
4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003114
1-amino-3-(3-tert-butylphenoxy)-2-methylpropan-2-ol
CID 64815259
1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
CID 105145912
1-chloro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 11298360
1-(bromomethoxy)-3-chlorobenzene
CID 22961199
1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol
CID 57233668
1-[2-(3-chlorophenoxy)ethyl-ethylamino]-2-methylpropan-2-ol
CID 79389653
1-chloro-3-(3-methylbut-2-enoxy)benzene
CID 60644549
4-(3-chlorophenoxy)-N,2-dimethylbutan-2-amine
CID 94684961
1-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63101220

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol?
The IUPAC name of 1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol (CID 20556082) is 1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol.
What is the SMILES notation for 1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol?
The canonical SMILES for 1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol is CC(O)(CS)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol?
The InChIKey is YBKDPFPMZYFTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c1-10(12,7-14)6-13-9-4-2-3-8(11)5-9/h2-5,12,14H,6-7H2,1H3.
What are the key properties of 1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol?
1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol has a molecular weight of 232.73 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol is sourced from PubChem (CID 20556082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).