3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol

C11H14Cl2OS — CID 107091780

IUPAC3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cccc(Cl)c1Cl
InChIInChI=1S/C11H14Cl2OS/c1-8(5-6-14)15-7-9-3-2-4-10(12)11(9)13/h2-4,8,14H,5-7H2,1H3
InChIKeyXIFIURRKGNTMAL-UHFFFAOYSA-N
MW265.20 g/mol
LogP4.00
Rot. Bonds5

About 3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol

3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol (PubChem CID 107091780) has the molecular formula C11H14Cl2OS and a molecular weight of 265.20 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol
PubChem CID107091780
Molecular FormulaC11H14Cl2OS
Molecular Weight265.20 g/mol
Exact Mass264.01
IUPAC Name3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cccc(Cl)c1Cl
InChIInChI=1S/C11H14Cl2OS/c1-8(5-6-14)15-7-9-3-2-4-10(12)11(9)13/h2-4,8,14H,5-7H2,1H3
InChIKeyXIFIURRKGNTMAL-UHFFFAOYSA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol
CID 66138366
3-[(2-ethoxyphenyl)methylsulfanyl]butan-1-ol
CID 66138593
3-[(2,3-dichlorophenyl)methylamino]pentan-1-ol
CID 115644707
3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol
CID 116519689
2-[(2,6-dichlorophenyl)methylsulfanyl]propan-1-ol
CID 115659330
3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 107349727
1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one
CID 107307896
1-(2,3-dichlorophenyl)-5-methylhexan-3-ol
CID 107309467
1-(2,3-dichlorophenyl)propan-2-ol;methanol
CID 144705964
3-[(2,3-dichlorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 107093336
3-[(6-methyl-2-pyridinyl)methylsulfanyl]butan-1-ol
CID 79035532
3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 107353498

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol (CID 107091780) is 3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol is CC(CCO)SCc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol?
The InChIKey is XIFIURRKGNTMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2OS/c1-8(5-6-14)15-7-9-3-2-4-10(12)11(9)13/h2-4,8,14H,5-7H2,1H3.
What are the key properties of 3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol?
3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol has a molecular weight of 265.20 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 107091780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).