(3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one

C20H24O3S2 — CID 135267555

IUPAC(3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one
SMILESCOc1ccc(C(S)S[C@@](C)(COCc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C20H24O3S2/c1-15(21)20(2,14-23-13-16-7-5-4-6-8-16)25-19(24)17-9-11-18(22-3)12-10-17/h4-12,19,24H,13-14H2,1-3H3/t19?,20-/m0/s1
InChIKeySKARDDZVWJICSU-ANYOKISRSA-N
MW376.54 g/mol
LogP4.92
Rot. Bonds9

About (3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one

(3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one (PubChem CID 135267555) has the molecular formula C20H24O3S2 and a molecular weight of 376.54 g/mol. Its IUPAC name is (3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name(3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one
PubChem CID135267555
Molecular FormulaC20H24O3S2
Molecular Weight376.54 g/mol
Exact Mass376.12
IUPAC Name(3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one
SMILESCOc1ccc(C(S)S[C@@](C)(COCc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C20H24O3S2/c1-15(21)20(2,14-23-13-16-7-5-4-6-8-16)25-19(24)17-9-11-18(22-3)12-10-17/h4-12,19,24H,13-14H2,1-3H3/t19?,20-/m0/s1
InChIKeySKARDDZVWJICSU-ANYOKISRSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
CID 11639316
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
(4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate
CID 10894477
anisole;butan-2-one
CID 67379528
(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal
CID 53362814
2-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxymethyl]propane-1,3-diol
CID 15417178
acetic acid;phenylmethoxymethylbenzene
CID 175214238
(2R)-5-hydroxy-2-(6-methoxynaphthalen-2-yl)-6-phenylmethoxyhexanoic acid
CID 66624192
(3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide
CID 102263092
azane;(1R)-1-(4-methoxyphenyl)-3-phenylmethoxypropan-1-amine
CID 69422231
(2R)-2-(benzylamino)-2-(4-methoxyphenyl)acetic acid
CID 10612160

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one?
The IUPAC name of (3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one (CID 135267555) is (3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one.
What is the SMILES notation for (3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one?
The canonical SMILES for (3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one is COc1ccc(C(S)S[C@@](C)(COCc2ccccc2)C(C)=O)cc1.
What is the InChIKey of (3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one?
The InChIKey is SKARDDZVWJICSU-ANYOKISRSA-N. The full InChI is InChI=1S/C20H24O3S2/c1-15(21)20(2,14-23-13-16-7-5-4-6-8-16)25-19(24)17-9-11-18(22-3)12-10-17/h4-12,19,24H,13-14H2,1-3H3/t19?,20-/m0/s1.
What are the key properties of (3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one?
(3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one has a molecular weight of 376.54 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one is sourced from PubChem (CID 135267555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).