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

C12H22O3S2 — CID 59026932

IUPAC(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol
SMILESCCSC(=C[C@H](O)[C@H]1COC(C)(C)O1)SCC
InChIInChI=1S/C12H22O3S2/c1-5-16-11(17-6-2)7-9(13)10-8-14-12(3,4)15-10/h7,9-10,13H,5-6,8H2,1-4H3/t9-,10+/m0/s1
InChIKeyOKJOYKNWZGFQBD-VHSXEESVSA-N
MW278.44 g/mol
LogP2.85
Rot. Bonds6

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

(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol (PubChem CID 59026932) has the molecular formula C12H22O3S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol
PubChem CID59026932
Molecular FormulaC12H22O3S2
Molecular Weight278.44 g/mol
Exact Mass278.10
IUPAC Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol
SMILESCCSC(=C[C@H](O)[C@H]1COC(C)(C)O1)SCC
InChIInChI=1S/C12H22O3S2/c1-5-16-11(17-6-2)7-9(13)10-8-14-12(3,4)15-10/h7,9-10,13H,5-6,8H2,1-4H3/t9-,10+/m0/s1
InChIKeyOKJOYKNWZGFQBD-VHSXEESVSA-N
XLogP2.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol with MolForge

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Related Compounds

(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-en-1-ol
CID 100917328
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 67908646
acetic acid;1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 71435688
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
1,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 20700280
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
CID 123134144
(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428079

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol?
The IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol (CID 59026932) is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol?
The canonical SMILES for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol is CCSC(=C[C@H](O)[C@H]1COC(C)(C)O1)SCC.
What is the InChIKey of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol?
The InChIKey is OKJOYKNWZGFQBD-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O3S2/c1-5-16-11(17-6-2)7-9(13)10-8-14-12(3,4)15-10/h7,9-10,13H,5-6,8H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol?
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol has a molecular weight of 278.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol is sourced from PubChem (CID 59026932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).