3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol

C13H20ClNOS — CID 114864996

IUPAC3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
SMILESCC(C)NCc1ccc(Cl)cc1SCCCO
InChIInChI=1S/C13H20ClNOS/c1-10(2)15-9-11-4-5-12(14)8-13(11)17-7-3-6-16/h4-5,8,10,15-16H,3,6-7,9H2,1-2H3
InChIKeyRODTWELUDKXSML-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.31
Rot. Bonds7

About 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol

3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol (PubChem CID 114864996) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
PubChem CID114864996
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
SMILESCC(C)NCc1ccc(Cl)cc1SCCCO
InChIInChI=1S/C13H20ClNOS/c1-10(2)15-9-11-4-5-12(14)8-13(11)17-7-3-6-16/h4-5,8,10,15-16H,3,6-7,9H2,1-2H3
InChIKeyRODTWELUDKXSML-UHFFFAOYSA-N
XLogP3.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol
CID 114864407
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002
3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 66128342
2-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylethanol
CID 114865536
N-[(2-butyl-4-chlorophenyl)methyl]propan-2-amine
CID 106659183
4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
CID 114863759
3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66129200
N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 114864502
N-[(2-butylsulfanylphenyl)methyl]propan-2-amine
CID 63809951
6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
CID 107704002
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 114864751
1-[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-4-yl]ethanol
CID 106836700

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol (CID 114864996) is 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol is CC(C)NCc1ccc(Cl)cc1SCCCO.
What is the InChIKey of 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol?
The InChIKey is RODTWELUDKXSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-10(2)15-9-11-4-5-12(14)8-13(11)17-7-3-6-16/h4-5,8,10,15-16H,3,6-7,9H2,1-2H3.
What are the key properties of 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol?
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol has a molecular weight of 273.83 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 114864996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).