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

C22H28O3S2 — CID 11143928

IUPAC(1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
SMILESCC1(C)OC[C@@H]([C@H](O)CC(SCc2ccccc2)SCc2ccccc2)O1
InChIInChI=1S/C22H28O3S2/c1-22(2)24-14-20(25-22)19(23)13-21(26-15-17-9-5-3-6-10-17)27-16-18-11-7-4-8-12-18/h3-12,19-21,23H,13-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyUFFWYKXOCBPKMQ-UXHICEINSA-N
MW404.60 g/mol
LogP5.08
Rot. Bonds9

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

(1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol (PubChem CID 11143928) has the molecular formula C22H28O3S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is (1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol.

Molecular Properties

Compound Name(1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
PubChem CID11143928
Molecular FormulaC22H28O3S2
Molecular Weight404.60 g/mol
Exact Mass404.15
IUPAC Name(1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
SMILESCC1(C)OC[C@@H]([C@H](O)CC(SCc2ccccc2)SCc2ccccc2)O1
InChIInChI=1S/C22H28O3S2/c1-22(2)24-14-20(25-22)19(23)13-21(26-15-17-9-5-3-6-10-17)27-16-18-11-7-4-8-12-18/h3-12,19-21,23H,13-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyUFFWYKXOCBPKMQ-UXHICEINSA-N
XLogP5.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.08
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 (1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol with MolForge

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Related Compounds

(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024514
(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024516
(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 68893526
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine;N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 158740131
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
CID 67221524
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate
CID 56647675

Frequently Asked Questions

What is the IUPAC name of (1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
The IUPAC name of (1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol (CID 11143928) is (1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol.
What is the SMILES notation for (1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
The canonical SMILES for (1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol is CC1(C)OC[C@@H]([C@H](O)CC(SCc2ccccc2)SCc2ccccc2)O1.
What is the InChIKey of (1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
The InChIKey is UFFWYKXOCBPKMQ-UXHICEINSA-N. The full InChI is InChI=1S/C22H28O3S2/c1-22(2)24-14-20(25-22)19(23)13-21(26-15-17-9-5-3-6-10-17)27-16-18-11-7-4-8-12-18/h3-12,19-21,23H,13-16H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
(1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol has a molecular weight of 404.60 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol is sourced from PubChem (CID 11143928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).