(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol

C13H19ClO2 — CID 172914223

IUPAC(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol
SMILESOCCCC[C@H](CO)Cc1cccc(Cl)c1
InChIInChI=1S/C13H19ClO2/c14-13-6-3-5-11(9-13)8-12(10-16)4-1-2-7-15/h3,5-6,9,12,15-16H,1-2,4,7-8,10H2/t12-/m0/s1
InChIKeyDFRNJJVFUWAVTB-LBPRGKRZSA-N
MW242.75 g/mol
LogP2.65
Rot. Bonds7

About (2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol

(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol (PubChem CID 172914223) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol
PubChem CID172914223
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol
SMILESOCCCC[C@H](CO)Cc1cccc(Cl)c1
InChIInChI=1S/C13H19ClO2/c14-13-6-3-5-11(9-13)8-12(10-16)4-1-2-7-15/h3,5-6,9,12,15-16H,1-2,4,7-8,10H2/t12-/m0/s1
InChIKeyDFRNJJVFUWAVTB-LBPRGKRZSA-N
XLogP2.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol
CID 66057400
2-[(3-chlorophenyl)methyl]-4-ethyloctan-1-ol
CID 66059498
(2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol
CID 172914226
2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
CID 66058445
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
1-chloro-3-[2-(chloromethyl)octyl]benzene
CID 66047919
2-[(3-chlorophenyl)methyl]-3-cyclopentylpropan-1-ol
CID 66059074
1-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522
2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)butan-1-ol
CID 66060580
(2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol
CID 172914267
2-[(3-chlorophenyl)methyl]-6-methoxy-N-methylhexan-1-amine
CID 104649236
2-[(3-chlorophenyl)methyl]-3-(5-fluoro-2-methylphenyl)propan-1-ol
CID 105375957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol (CID 172914223) is (2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol is OCCCC[C@H](CO)Cc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol?
The InChIKey is DFRNJJVFUWAVTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClO2/c14-13-6-3-5-11(9-13)8-12(10-16)4-1-2-7-15/h3,5-6,9,12,15-16H,1-2,4,7-8,10H2/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol?
(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol has a molecular weight of 242.75 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol is sourced from PubChem (CID 172914223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).