3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol

C13H19ClO2S — CID 103705849

IUPAC3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClO2S/c1-10(15)11(2)17-9-3-8-16-13-6-4-12(14)5-7-13/h4-7,10-11,15H,3,8-9H2,1-2H3
InChIKeyXVXBNQXGPBKNPN-UHFFFAOYSA-N
MW274.81 g/mol
LogP3.61
Rot. Bonds7

About 3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol

3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol (PubChem CID 103705849) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol
PubChem CID103705849
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClO2S/c1-10(15)11(2)17-9-3-8-16-13-6-4-12(14)5-7-13/h4-7,10-11,15H,3,8-9H2,1-2H3
InChIKeyXVXBNQXGPBKNPN-UHFFFAOYSA-N
XLogP3.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol
CID 67736599
(2R)-2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 41259550
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089
4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973
1-iodo-4-(3-propan-2-ylsulfanylpropoxy)benzene
CID 2843535
1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene
CID 121001040
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid
CID 43242208
3-propan-2-ylsulfanylpropoxybenzene
CID 30619859
1-butylsulfanyl-3-(4-chlorophenoxy)propan-2-ol
CID 11346386
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576
butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 132916760

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol?
The IUPAC name of 3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol (CID 103705849) is 3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol is CC(O)C(C)SCCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol?
The InChIKey is XVXBNQXGPBKNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-10(15)11(2)17-9-3-8-16-13-6-4-12(14)5-7-13/h4-7,10-11,15H,3,8-9H2,1-2H3.
What are the key properties of 3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol?
3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol has a molecular weight of 274.81 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol is sourced from PubChem (CID 103705849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).