(1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol

C12H24O3S2 — CID 134929673

IUPAC(1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
SMILES[2H]C(C(SCC)SCC)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H24O3S2/c1-5-16-11(17-6-2)7-9(13)10-8-14-12(3,4)15-10/h9-11,13H,5-8H2,1-4H3/t9-,10+/m0/s1/i7D/t7?,9-,10+
InChIKeyRFJOUDAKFXSLRC-XDECVDGESA-N
MW281.46 g/mol
LogP2.72
Rot. Bonds7

About (1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol

(1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol (PubChem CID 134929673) has the molecular formula C12H24O3S2 and a molecular weight of 281.46 g/mol. Its IUPAC name is (1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
PubChem CID134929673
Molecular FormulaC12H24O3S2
Molecular Weight281.46 g/mol
Exact Mass281.12
IUPAC Name(1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
SMILES[2H]C(C(SCC)SCC)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H24O3S2/c1-5-16-11(17-6-2)7-9(13)10-8-14-12(3,4)15-10/h9-11,13H,5-8H2,1-4H3/t9-,10+/m0/s1/i7D/t7?,9-,10+
InChIKeyRFJOUDAKFXSLRC-XDECVDGESA-N
XLogP2.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 10858905
(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653
1-(1,3-Dithian-2-yl)-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 496544
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol
CID 14604460
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethanol
CID 14604461
(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethane-1,2-diol
CID 101684964
(2R,3R,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol
CID 131856843
(2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol
CID 134882799

Frequently Asked Questions

What is the IUPAC name of (1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol?
The IUPAC name of (1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol (CID 134929673) is (1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol.
What is the SMILES notation for (1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol?
The canonical SMILES for (1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol is [2H]C(C(SCC)SCC)[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol?
The InChIKey is RFJOUDAKFXSLRC-XDECVDGESA-N. The full InChI is InChI=1S/C12H24O3S2/c1-5-16-11(17-6-2)7-9(13)10-8-14-12(3,4)15-10/h9-11,13H,5-8H2,1-4H3/t9-,10+/m0/s1/i7D/t7?,9-,10+.
What are the key properties of (1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol?
(1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol has a molecular weight of 281.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol is sourced from PubChem (CID 134929673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).