3-hydroxysulfanyl-2-methyloctadecane-1,4-diol

C19H40O3S — CID 143477743

IUPAC3-hydroxysulfanyl-2-methyloctadecane-1,4-diol
SMILESCCCCCCCCCCCCCCC(O)C(SO)C(C)CO
InChIInChI=1S/C19H40O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19(23-22)17(2)16-20/h17-22H,3-16H2,1-2H3
InChIKeyCZTGRCWILXLGLR-UHFFFAOYSA-N
MW348.59 g/mol
LogP5.64
Rot. Bonds17

About 3-hydroxysulfanyl-2-methyloctadecane-1,4-diol

3-hydroxysulfanyl-2-methyloctadecane-1,4-diol (PubChem CID 143477743) has the molecular formula C19H40O3S and a molecular weight of 348.59 g/mol. Its IUPAC name is 3-hydroxysulfanyl-2-methyloctadecane-1,4-diol.

Molecular Properties

Compound Name3-hydroxysulfanyl-2-methyloctadecane-1,4-diol
PubChem CID143477743
Molecular FormulaC19H40O3S
Molecular Weight348.59 g/mol
Exact Mass348.27
IUPAC Name3-hydroxysulfanyl-2-methyloctadecane-1,4-diol
SMILESCCCCCCCCCCCCCCC(O)C(SO)C(C)CO
InChIInChI=1S/C19H40O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19(23-22)17(2)16-20/h17-22H,3-16H2,1-2H3
InChIKeyCZTGRCWILXLGLR-UHFFFAOYSA-N
XLogP5.64
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.59
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyldodecane-1,3-diol
CID 14736951
(2S,3S)-decane-1,2,3-triol
CID 12619492
(2R,3R)-undecane-1,2,3-triol
CID 15641124
7-methylhexadecan-8-ol
CID 122652609
8-methyltetradecan-7-ol
CID 88908615
nonacosane-14,15-diol
CID 91509633
4-methyltetradecan-5-ol
CID 65149403
(2S,3R)-2-propan-2-yloctadecane-1,3-diol
CID 58641115
(5S,6S,7R,8R)-5,7-dimethyltridecane-6,8-diol
CID 102436924
(2R,3S)-dodecane-2,3-diol
CID 163394646
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
hexadecan-5-ol;propane-1,2-diol
CID 162138861

Frequently Asked Questions

What is the IUPAC name of 3-hydroxysulfanyl-2-methyloctadecane-1,4-diol?
The IUPAC name of 3-hydroxysulfanyl-2-methyloctadecane-1,4-diol (CID 143477743) is 3-hydroxysulfanyl-2-methyloctadecane-1,4-diol.
What is the SMILES notation for 3-hydroxysulfanyl-2-methyloctadecane-1,4-diol?
The canonical SMILES for 3-hydroxysulfanyl-2-methyloctadecane-1,4-diol is CCCCCCCCCCCCCCC(O)C(SO)C(C)CO.
What is the InChIKey of 3-hydroxysulfanyl-2-methyloctadecane-1,4-diol?
The InChIKey is CZTGRCWILXLGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19(23-22)17(2)16-20/h17-22H,3-16H2,1-2H3.
What are the key properties of 3-hydroxysulfanyl-2-methyloctadecane-1,4-diol?
3-hydroxysulfanyl-2-methyloctadecane-1,4-diol has a molecular weight of 348.59 g/mol, XLogP of 5.64, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfanyl-2-methyloctadecane-1,4-diol is sourced from PubChem (CID 143477743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).