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

C12H24O3S2 — CID 11011411

IUPAC(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
SMILESCCSC(C[C@@H](O)[C@H]1COC(C)(C)O1)SCC
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-/m1/s1
InChIKeyRFJOUDAKFXSLRC-NXEZZACHSA-N
MW280.45 g/mol
LogP2.72
Rot. Bonds7

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

(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol (PubChem CID 11011411) has the molecular formula C12H24O3S2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
PubChem CID11011411
Molecular FormulaC12H24O3S2
Molecular Weight280.45 g/mol
Exact Mass280.12
IUPAC Name(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
SMILESCCSC(C[C@@H](O)[C@H]1COC(C)(C)O1)SCC
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-/m1/s1
InChIKeyRFJOUDAKFXSLRC-NXEZZACHSA-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 ≤ 500280.45
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 (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol?
The IUPAC name of (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol (CID 11011411) is (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol.
What is the SMILES notation for (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol?
The canonical SMILES for (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol is CCSC(C[C@@H](O)[C@H]1COC(C)(C)O1)SCC.
What is the InChIKey of (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol?
The InChIKey is RFJOUDAKFXSLRC-NXEZZACHSA-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-/m1/s1.
What are the key properties of (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol?
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol has a molecular weight of 280.45 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 (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol is sourced from PubChem (CID 11011411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).