2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene

C17H14O3S3 — CID 144756543

IUPAC2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene
SMILESCc1cccc(-c2cc(OS)c3ccccc3c2OS)c1OS
InChIInChI=1S/C17H14O3S3/c1-10-5-4-8-13(16(10)19-22)14-9-15(18-21)11-6-2-3-7-12(11)17(14)20-23/h2-9,21-23H,1H3
InChIKeyPQWZURLYGBMOCK-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.49
Rot. Bonds4

About 2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene

2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene (PubChem CID 144756543) has the molecular formula C17H14O3S3 and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene.

Molecular Properties

Compound Name2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene
PubChem CID144756543
Molecular FormulaC17H14O3S3
Molecular Weight362.50 g/mol
Exact Mass362.01
IUPAC Name2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene
SMILESCc1cccc(-c2cc(OS)c3ccccc3c2OS)c1OS
InChIInChI=1S/C17H14O3S3/c1-10-5-4-8-13(16(10)19-22)14-9-15(18-21)11-6-2-3-7-12(11)17(14)20-23/h2-9,21-23H,1H3
InChIKeyPQWZURLYGBMOCK-UHFFFAOYSA-N
XLogP5.49
TPSA27.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene
CID 144756477
1,4-dimethoxy-2-(2-methoxyphenyl)naphthalene
CID 161363992
1,5-dimethylnaphthalene
CID 162159355
4-methoxy-1-methyl-2-(8-methylnaphthalen-2-yl)naphthalene
CID 130194968
1-(2-fluoro-3-methylphenyl)naphthalene
CID 90266560
2-(2-methoxy-3-methylphenyl)cyclohepta-2,4,6-trien-1-one
CID 118331707
4-methoxy-8-methylnaphthalen-2-amine
CID 105442632
2-(4-methylnaphthalen-1-yl)phenol
CID 53405208
1,4-bis(2,6-dimethylphenyl)-2,5-dimethoxybenzene
CID 156631925
1-(4-chloro-2-methylphenyl)-2-methoxy-3-methylbenzene
CID 139342224
2-chloro-1-methoxy-4-(4-methoxynaphthalen-1-yl)naphthalene
CID 165356371
1-(2,3-dimethylphenyl)phenanthrene
CID 175838627

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene?
The IUPAC name of 2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene (CID 144756543) is 2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene.
What is the SMILES notation for 2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene?
The canonical SMILES for 2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene is Cc1cccc(-c2cc(OS)c3ccccc3c2OS)c1OS.
What is the InChIKey of 2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene?
The InChIKey is PQWZURLYGBMOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S3/c1-10-5-4-8-13(16(10)19-22)14-9-15(18-21)11-6-2-3-7-12(11)17(14)20-23/h2-9,21-23H,1H3.
What are the key properties of 2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene?
2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene has a molecular weight of 362.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene is sourced from PubChem (CID 144756543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).