(2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid

C20H22O3S2 — CID 87949076

IUPAC(2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
SMILESCSC1(SC)CCOc2ccc([C@H](Cc3ccccc3)C(=O)O)cc21
InChIInChI=1S/C20H22O3S2/c1-24-20(25-2)10-11-23-18-9-8-15(13-17(18)20)16(19(21)22)12-14-6-4-3-5-7-14/h3-9,13,16H,10-12H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyWIOLYCNZLGOXHO-INIZCTEOSA-N
MW374.53 g/mol
LogP4.76
Rot. Bonds6

About (2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid

(2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid (PubChem CID 87949076) has the molecular formula C20H22O3S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is (2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
PubChem CID87949076
Molecular FormulaC20H22O3S2
Molecular Weight374.53 g/mol
Exact Mass374.10
IUPAC Name(2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
SMILESCSC1(SC)CCOc2ccc([C@H](Cc3ccccc3)C(=O)O)cc21
InChIInChI=1S/C20H22O3S2/c1-24-20(25-2)10-11-23-18-9-8-15(13-17(18)20)16(19(21)22)12-14-6-4-3-5-7-14/h3-9,13,16H,10-12H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyWIOLYCNZLGOXHO-INIZCTEOSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid
CID 56976791
4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde
CID 57071560
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid
CID 57210672
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
CID 82139896
(2S)-2,3-diphenylpropanoic acid
CID 737125
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 56988064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid (CID 87949076) is (2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid is CSC1(SC)CCOc2ccc([C@H](Cc3ccccc3)C(=O)O)cc21.
What is the InChIKey of (2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid?
The InChIKey is WIOLYCNZLGOXHO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22O3S2/c1-24-20(25-2)10-11-23-18-9-8-15(13-17(18)20)16(19(21)22)12-14-6-4-3-5-7-14/h3-9,13,16H,10-12H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid?
(2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid has a molecular weight of 374.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 87949076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).