1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid

C12H15ClO5S — CID 21435191

IUPAC1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid
SMILESCOc1ccc(Cl)cc1.O=C(O)CC(S)CC(=O)O
InChIInChI=1S/C7H7ClO.C5H8O4S/c1-9-7-4-2-6(8)3-5-7;6-4(7)1-3(10)2-5(8)9/h2-5H,1H3;3,10H,1-2H2,(H,6,7)(H,8,9)
InChIKeyYUHMIWJAFYGOHG-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.58
Rot. Bonds5

About 1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid

1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid (PubChem CID 21435191) has the molecular formula C12H15ClO5S and a molecular weight of 306.77 g/mol. Its IUPAC name is 1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid.

Molecular Properties

Compound Name1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid
PubChem CID21435191
Molecular FormulaC12H15ClO5S
Molecular Weight306.77 g/mol
Exact Mass306.03
IUPAC Name1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid
SMILESCOc1ccc(Cl)cc1.O=C(O)CC(S)CC(=O)O
InChIInChI=1S/C7H7ClO.C5H8O4S/c1-9-7-4-2-6(8)3-5-7;6-4(7)1-3(10)2-5(8)9/h2-5H,1H3;3,10H,1-2H2,(H,6,7)(H,8,9)
InChIKeyYUHMIWJAFYGOHG-UHFFFAOYSA-N
XLogP2.58
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
2-(4-chlorophenyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 132651656
2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073785
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one
CID 162097105
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
(4-chlorophenyl)methanamine;(4-methoxyphenyl)methanamine
CID 69469244

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid?
The IUPAC name of 1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid (CID 21435191) is 1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid.
What is the SMILES notation for 1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid?
The canonical SMILES for 1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid is COc1ccc(Cl)cc1.O=C(O)CC(S)CC(=O)O.
What is the InChIKey of 1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid?
The InChIKey is YUHMIWJAFYGOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO.C5H8O4S/c1-9-7-4-2-6(8)3-5-7;6-4(7)1-3(10)2-5(8)9/h2-5H,1H3;3,10H,1-2H2,(H,6,7)(H,8,9).
What are the key properties of 1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid?
1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid has a molecular weight of 306.77 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid is sourced from PubChem (CID 21435191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).