(2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol

C13H17ClO3S — CID 11903704

IUPAC(2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)C[S@@](=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO3S/c1-2-7-17-8-13(15)10-18(16)9-11-3-5-12(14)6-4-11/h2-6,13,15H,1,7-10H2/t13-,18-/m0/s1
InChIKeyLPOQIFSRZPDRLM-UGSOOPFHSA-N
MW288.80 g/mol
LogP2.15
Rot. Bonds8

About (2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol

(2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol (PubChem CID 11903704) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is (2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol
PubChem CID11903704
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name(2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)C[S@@](=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO3S/c1-2-7-17-8-13(15)10-18(16)9-11-3-5-12(14)6-4-11/h2-6,13,15H,1,7-10H2/t13-,18-/m0/s1
InChIKeyLPOQIFSRZPDRLM-UGSOOPFHSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol
CID 11903705
(2S)-1-[(R)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol
CID 11903702
(2S)-1-(4-chlorophenoxy)-3-[(S)-(4-chlorophenyl)methylsulfinyl]propan-2-ol
CID 11895499
1-amino-3-[(4-chlorophenyl)methylsulfinyl]propan-2-ol
CID 114793183
3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64914967
(2S)-1-[(R)-benzylsulfinyl]-3-phenoxypropan-2-ol
CID 27171525
3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine
CID 114792883
ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate
CID 114790866
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
bis(phosphoryl trichloride);3-prop-2-enoxypropane-1,2-diol
CID 174422738
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
(2R)-3-[(R)-(4-phenoxyphenyl)methylsulfinyl]propane-1,2-diol
CID 40784533

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol (CID 11903704) is (2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)C[S@@](=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol?
The InChIKey is LPOQIFSRZPDRLM-UGSOOPFHSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-2-7-17-8-13(15)10-18(16)9-11-3-5-12(14)6-4-11/h2-6,13,15H,1,7-10H2/t13-,18-/m0/s1.
What are the key properties of (2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol has a molecular weight of 288.80 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(S)-(4-chlorophenyl)methylsulfinyl]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 11903704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).