(4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane

C21H26O2S2 — CID 14188367

IUPAC(4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane
SMILESCc1ccc(SC(Sc2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]2C)cc1
InChIInChI=1S/C21H26O2S2/c1-14-6-10-17(11-7-14)24-20(19-16(3)22-21(4,5)23-19)25-18-12-8-15(2)9-13-18/h6-13,16,19-20H,1-5H3/t16-,19-/m0/s1
InChIKeyVUKCDPWWZPCSEO-LPHOPBHVSA-N
MW374.57 g/mol
LogP6.05
Rot. Bonds5

About (4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane

(4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 14188367) has the molecular formula C21H26O2S2 and a molecular weight of 374.57 g/mol. Its IUPAC name is (4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane
PubChem CID14188367
Molecular FormulaC21H26O2S2
Molecular Weight374.57 g/mol
Exact Mass374.14
IUPAC Name(4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane
SMILESCc1ccc(SC(Sc2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]2C)cc1
InChIInChI=1S/C21H26O2S2/c1-14-6-10-17(11-7-14)24-20(19-16(3)22-21(4,5)23-19)25-18-12-8-15(2)9-13-18/h6-13,16,19-20H,1-5H3/t16-,19-/m0/s1
InChIKeyVUKCDPWWZPCSEO-LPHOPBHVSA-N
XLogP6.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane (CID 14188367) is (4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane is Cc1ccc(SC(Sc2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]2C)cc1.
What is the InChIKey of (4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is VUKCDPWWZPCSEO-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H26O2S2/c1-14-6-10-17(11-7-14)24-20(19-16(3)22-21(4,5)23-19)25-18-12-8-15(2)9-13-18/h6-13,16,19-20H,1-5H3/t16-,19-/m0/s1.
What are the key properties of (4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane?
(4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 374.57 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 14188367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).