(2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol

C16H26O3S2 — CID 71377654

IUPAC(2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol
SMILESCCCCS[C@H](CS(=O)(=O)c1ccccc1)[C@@H](O)CCC
InChIInChI=1S/C16H26O3S2/c1-3-5-12-20-16(15(17)9-4-2)13-21(18,19)14-10-7-6-8-11-14/h6-8,10-11,15-17H,3-5,9,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyGHZAECJULIGZQL-JKSUJKDBSA-N
MW330.51 g/mol
LogP3.52
Rot. Bonds10

About (2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol

(2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol (PubChem CID 71377654) has the molecular formula C16H26O3S2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol.

Molecular Properties

Compound Name(2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol
PubChem CID71377654
Molecular FormulaC16H26O3S2
Molecular Weight330.51 g/mol
Exact Mass330.13
IUPAC Name(2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol
SMILESCCCCS[C@H](CS(=O)(=O)c1ccccc1)[C@@H](O)CCC
InChIInChI=1S/C16H26O3S2/c1-3-5-12-20-16(15(17)9-4-2)13-21(18,19)14-10-7-6-8-11-14/h6-8,10-11,15-17H,3-5,9,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyGHZAECJULIGZQL-JKSUJKDBSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-propan-2-ylpentyl]sulfonylbenzene
CID 139881589
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
3-(benzenesulfonyl)heptan-4-ol
CID 62918058
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
benzenesulfonic acid;nonane
CID 158294552
6-(benzenesulfonyl)hexan-3-ol
CID 106808103
oct-2-ynylsulfonylbenzene
CID 10729374
(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol
CID 155698618
2-(benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192
4-(benzenesulfonyl)-3-methylbutan-1-ol
CID 13358237
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
decan-5-yl benzenesulfonate
CID 174435902

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol?
The IUPAC name of (2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol (CID 71377654) is (2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol.
What is the SMILES notation for (2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol?
The canonical SMILES for (2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol is CCCCS[C@H](CS(=O)(=O)c1ccccc1)[C@@H](O)CCC.
What is the InChIKey of (2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol?
The InChIKey is GHZAECJULIGZQL-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H26O3S2/c1-3-5-12-20-16(15(17)9-4-2)13-21(18,19)14-10-7-6-8-11-14/h6-8,10-11,15-17H,3-5,9,12-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol?
(2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol has a molecular weight of 330.51 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol is sourced from PubChem (CID 71377654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).