3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol

C11H15ClO2S — CID 114865683

IUPAC3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1cc(Cl)ccc1CO
InChIInChI=1S/C11H15ClO2S/c1-8(5-13)7-15-11-4-10(12)3-2-9(11)6-14/h2-4,8,13-14H,5-7H2,1H3
InChIKeyUPIJOEBJDHMEIQ-UHFFFAOYSA-N
MW246.76 g/mol
LogP2.55
Rot. Bonds5

About 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol

3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 114865683) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID114865683
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Name3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1cc(Cl)ccc1CO
InChIInChI=1S/C11H15ClO2S/c1-8(5-13)7-15-11-4-10(12)3-2-9(11)6-14/h2-4,8,13-14H,5-7H2,1H3
InChIKeyUPIJOEBJDHMEIQ-UHFFFAOYSA-N
XLogP2.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
CID 114864970
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde
CID 114863755
2-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylethanol
CID 114865536
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 66104275
3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910
[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63082490
3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
CID 114864971
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 114865525
2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol
CID 114864407
(5-chloro-2-methylsulfanylphenyl)methanol
CID 83802070
(4-chloro-2-cyclopentylsulfanylphenyl)methanol
CID 114865639

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol (CID 114865683) is 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol is CC(CO)CSc1cc(Cl)ccc1CO.
What is the InChIKey of 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is UPIJOEBJDHMEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S/c1-8(5-13)7-15-11-4-10(12)3-2-9(11)6-14/h2-4,8,13-14H,5-7H2,1H3.
What are the key properties of 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol?
3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 246.76 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 114865683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).