(2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal

C13H24O2S2 — CID 135005942

IUPAC(2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal
SMILESCCCCCC[C@H](C=O)[C@@H](O)C1SCCCS1
InChIInChI=1S/C13H24O2S2/c1-2-3-4-5-7-11(10-14)12(15)13-16-8-6-9-17-13/h10-13,15H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyKSVSYYBLCPGNDA-VXGBXAGGSA-N
MW276.47 g/mol
LogP3.33
Rot. Bonds8

About (2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal

(2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal (PubChem CID 135005942) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal.

Molecular Properties

Compound Name(2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal
PubChem CID135005942
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name(2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal
SMILESCCCCCC[C@H](C=O)[C@@H](O)C1SCCCS1
InChIInChI=1S/C13H24O2S2/c1-2-3-4-5-7-11(10-14)12(15)13-16-8-6-9-17-13/h10-13,15H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyKSVSYYBLCPGNDA-VXGBXAGGSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-2,6-dimethyl-tetrahydro-thiopyran-3-carbaldehyde
CID 85865220
2-[1-Hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one
CID 10955513
S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386127
S-ethyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386128
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131
S-methyl 3-cyclohexyl-3-hydroxypropanethioate
CID 134939392
S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate
CID 134979197
S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate
CID 134993002
4-Hydroxy-4-(thian-3-yl)butan-2-one
CID 19930558
2-(1-Hydroxy-2-sulfanylethyl)nonanal
CID 54213941
S-propyl 2-hydroxycyclohexane-1-carbothioate
CID 121296214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal?
The IUPAC name of (2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal (CID 135005942) is (2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal.
What is the SMILES notation for (2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal?
The canonical SMILES for (2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal is CCCCCC[C@H](C=O)[C@@H](O)C1SCCCS1.
What is the InChIKey of (2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal?
The InChIKey is KSVSYYBLCPGNDA-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-2-3-4-5-7-11(10-14)12(15)13-16-8-6-9-17-13/h10-13,15H,2-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal?
(2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal has a molecular weight of 276.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal is sourced from PubChem (CID 135005942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).