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

C20H24O3S2 — CID 134929316

IUPAC(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol
SMILESCC1(C)OC[C@H]([C@@H](O)CC(Sc2ccccc2)Sc2ccccc2)O1
InChIInChI=1S/C20H24O3S2/c1-20(2)22-14-18(23-20)17(21)13-19(24-15-9-5-3-6-10-15)25-16-11-7-4-8-12-16/h3-12,17-19,21H,13-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyXXCVLHFNROURDF-ZWKOTPCHSA-N
MW376.54 g/mol
LogP4.80
Rot. Bonds7

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

(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol (PubChem CID 134929316) has the molecular formula C20H24O3S2 and a molecular weight of 376.54 g/mol. Its IUPAC name is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol
PubChem CID134929316
Molecular FormulaC20H24O3S2
Molecular Weight376.54 g/mol
Exact Mass376.12
IUPAC Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol
SMILESCC1(C)OC[C@H]([C@@H](O)CC(Sc2ccccc2)Sc2ccccc2)O1
InChIInChI=1S/C20H24O3S2/c1-20(2)22-14-18(23-20)17(21)13-19(24-15-9-5-3-6-10-15)25-16-11-7-4-8-12-16/h3-12,17-19,21H,13-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyXXCVLHFNROURDF-ZWKOTPCHSA-N
XLogP4.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(6S,8R)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-ol
CID 11644661
1-Ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol
CID 89390644
(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11822582
Phenyl 2,3-O-isopropylidene-1-thio-alpha-D-rhamnopyranoside
CID 11220179
(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-ol
CID 11514489
(E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol
CID 11730760
(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol
CID 11760908
1,4-Dioxaspiro[4.5]dec-8-YL phenyl sulfide
CID 14469714
D-Ribose, diphenyl dithioacetal
CID 21139961
(Z)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol
CID 101929828
(2s,3r,4r,5s)-1,1-Bis(phenylthio)hexane-2,3,4,5-tetraol
CID 129852586
(1s,2s)-3,3-Bis(phenylthio)-1-((4s,5s)-2,2,5-trimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 129852829

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol?
The IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol (CID 134929316) is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol.
What is the SMILES notation for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol?
The canonical SMILES for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol is CC1(C)OC[C@H]([C@@H](O)CC(Sc2ccccc2)Sc2ccccc2)O1.
What is the InChIKey of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol?
The InChIKey is XXCVLHFNROURDF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H24O3S2/c1-20(2)22-14-18(23-20)17(21)13-19(24-15-9-5-3-6-10-15)25-16-11-7-4-8-12-16/h3-12,17-19,21H,13-14H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol?
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol has a molecular weight of 376.54 g/mol, XLogP of 4.80, 7 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(phenylsulfanyl)propan-1-ol is sourced from PubChem (CID 134929316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).