(2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol

C14H22O2S2 — CID 95989453

IUPAC(2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol
SMILESCCCCS[C@H](CO)C[S@@](=O)Cc1ccccc1
InChIInChI=1S/C14H22O2S2/c1-2-3-9-17-14(10-15)12-18(16)11-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3/t14-,18+/m1/s1
InChIKeyPDUQRZZVJLYHEH-KDOFPFPSSA-N
MW286.46 g/mol
LogP2.83
Rot. Bonds9

About (2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol

(2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol (PubChem CID 95989453) has the molecular formula C14H22O2S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is (2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol.

Molecular Properties

Compound Name(2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol
PubChem CID95989453
Molecular FormulaC14H22O2S2
Molecular Weight286.46 g/mol
Exact Mass286.11
IUPAC Name(2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol
SMILESCCCCS[C@H](CO)C[S@@](=O)Cc1ccccc1
InChIInChI=1S/C14H22O2S2/c1-2-3-9-17-14(10-15)12-18(16)11-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3/t14-,18+/m1/s1
InChIKeyPDUQRZZVJLYHEH-KDOFPFPSSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 52.83
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-benzylsulfinyl-3-(ethylamino)propan-2-ol
CID 115476936
4-benzylsulfinyl-3-(methylamino)butan-1-ol
CID 64898646
(2R)-3-[(R)-(4-phenoxyphenyl)methylsulfinyl]propane-1,2-diol
CID 40784533
(2S)-1-[(R)-benzylsulfinyl]-3-phenoxypropan-2-ol
CID 27171525
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
methyl 3-benzylsulfinyl-2-phenylpropanoate
CID 64558852
3-(1,3-diphenylpropan-2-ylsulfanyl)propan-1-ol
CID 14915891
2-pentylsulfanyl-2-phenylethanol
CID 102415484
4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane
CID 142228119
1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine
CID 107508742
1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene
CID 139841360
6-benzylsulfinylhexan-3-amine
CID 106807939

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol?
The IUPAC name of (2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol (CID 95989453) is (2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol.
What is the SMILES notation for (2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol?
The canonical SMILES for (2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol is CCCCS[C@H](CO)C[S@@](=O)Cc1ccccc1.
What is the InChIKey of (2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol?
The InChIKey is PDUQRZZVJLYHEH-KDOFPFPSSA-N. The full InChI is InChI=1S/C14H22O2S2/c1-2-3-9-17-14(10-15)12-18(16)11-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3/t14-,18+/m1/s1.
What are the key properties of (2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol?
(2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol has a molecular weight of 286.46 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(S)-benzylsulfinyl]-2-butylsulfanylpropan-1-ol is sourced from PubChem (CID 95989453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).