(3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C20H22O3S2 — CID 11360848

IUPAC(3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@@H](C(Sc3ccccc3)Sc3ccccc3)OC[C@H]2O1
InChIInChI=1S/C20H22O3S2/c1-20(2)22-16-13-21-18(17(16)23-20)19(24-14-9-5-3-6-10-14)25-15-11-7-4-8-12-15/h3-12,16-19H,13H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyNACNDHNUGXZWHF-KURKYZTESA-N
MW374.53 g/mol
LogP4.82
Rot. Bonds5

About (3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 11360848) has the molecular formula C20H22O3S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID11360848
Molecular FormulaC20H22O3S2
Molecular Weight374.53 g/mol
Exact Mass374.10
IUPAC Name(3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@@H](C(Sc3ccccc3)Sc3ccccc3)OC[C@H]2O1
InChIInChI=1S/C20H22O3S2/c1-20(2)22-16-13-21-18(17(16)23-20)19(24-14-9-5-3-6-10-14)25-15-11-7-4-8-12-15/h3-12,16-19H,13H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyNACNDHNUGXZWHF-KURKYZTESA-N
XLogP4.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
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

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
D-Mannofuranoside, 2,3:5,6-di-O-isopropylidene-1-phenylthio-
CID 603717
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388
(3aS,4R,6R,6aS)-4-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(phenylthio)tetrahydrofuro[3,4-d][1,3]dioxole
CID 11783137
1,4-Dioxaspiro[4.5]dec-8-YL phenyl sulfide
CID 14469714
(1s,2s)-3,3-Bis(phenylthio)-1-((4s,5s)-2,2,5-trimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 129852829
(4R,5R)-4-(benzenesulfinylmethyl)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 134872995
(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134878523
(4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 134878547
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol
CID 134929316

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 11360848) is (3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CC1(C)O[C@H]2[C@@H](C(Sc3ccccc3)Sc3ccccc3)OC[C@H]2O1.
What is the InChIKey of (3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is NACNDHNUGXZWHF-KURKYZTESA-N. The full InChI is InChI=1S/C20H22O3S2/c1-20(2)22-16-13-21-18(17(16)23-20)19(24-14-9-5-3-6-10-14)25-15-11-7-4-8-12-15/h3-12,16-19H,13H2,1-2H3/t16-,17-,18+/m1/s1.
What are the key properties of (3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 374.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 11360848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).