(4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane

C16H30O4S2 — CID 11131883

IUPAC(4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(C[C@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1)SCC
InChIInChI=1S/C16H30O4S2/c1-7-21-13(22-8-2)9-11-14(20-16(5,6)18-11)12-10-17-15(3,4)19-12/h11-14H,7-10H2,1-6H3/t11-,12-,14-/m1/s1
InChIKeyHKXRNSKYSJTMQY-YRGRVCCFSA-N
MW350.55 g/mol
LogP3.88
Rot. Bonds7

About (4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane

(4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11131883) has the molecular formula C16H30O4S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is (4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11131883
Molecular FormulaC16H30O4S2
Molecular Weight350.55 g/mol
Exact Mass350.16
IUPAC Name(4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(C[C@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1)SCC
InChIInChI=1S/C16H30O4S2/c1-7-21-13(22-8-2)9-11-14(20-16(5,6)18-11)12-10-17-15(3,4)19-12/h11-14H,7-10H2,1-6H3/t11-,12-,14-/m1/s1
InChIKeyHKXRNSKYSJTMQY-YRGRVCCFSA-N
XLogP3.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (CID 11131883) is (4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is CCSC(C[C@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1)SCC.
What is the InChIKey of (4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is HKXRNSKYSJTMQY-YRGRVCCFSA-N. The full InChI is InChI=1S/C16H30O4S2/c1-7-21-13(22-8-2)9-11-14(20-16(5,6)18-11)12-10-17-15(3,4)19-12/h11-14H,7-10H2,1-6H3/t11-,12-,14-/m1/s1.
What are the key properties of (4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
(4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 350.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11131883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).