(4-methoxyphenyl)methanedithiol

C8H10OS2 — CID 19893185

IUPAC(4-methoxyphenyl)methanedithiol
SMILESCOc1ccc(C(S)S)cc1
InChIInChI=1S/C8H10OS2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,8,10-11H,1H3
InChIKeyBYYQLXKKEWBUAP-UHFFFAOYSA-N
MW186.30 g/mol
LogP2.55
Rot. Bonds2

About (4-methoxyphenyl)methanedithiol

(4-methoxyphenyl)methanedithiol (PubChem CID 19893185) has the molecular formula C8H10OS2 and a molecular weight of 186.30 g/mol. Its IUPAC name is (4-methoxyphenyl)methanedithiol.

Molecular Properties

Compound Name(4-methoxyphenyl)methanedithiol
PubChem CID19893185
Molecular FormulaC8H10OS2
Molecular Weight186.30 g/mol
Exact Mass186.02
IUPAC Name(4-methoxyphenyl)methanedithiol
SMILESCOc1ccc(C(S)S)cc1
InChIInChI=1S/C8H10OS2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,8,10-11H,1H3
InChIKeyBYYQLXKKEWBUAP-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[fluoro-(4-methoxyphenyl)methyl]-4-methoxybenzene
CID 15206991
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
1,3-bis(4-methoxyphenyl)propane-1,2-dithiol
CID 159169861
chloro-(4-methoxyphenyl)methanol
CID 130923369
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
CID 175713586
CID 175713586
bis(4-methoxyphenyl)methyl-trimethylazanium
CID 71485391
1-[chloro(methoxy)methyl]-4-methoxybenzene
CID 15657443
1-(1,1-dimethoxypropan-2-yl)-4-methoxybenzene
CID 13482611
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
(4-methoxyphenyl)silane
CID 100998160
O-[1-(4-methoxyphenyl)ethyl]hydroxylamine
CID 55269080

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methanedithiol?
The IUPAC name of (4-methoxyphenyl)methanedithiol (CID 19893185) is (4-methoxyphenyl)methanedithiol.
What is the SMILES notation for (4-methoxyphenyl)methanedithiol?
The canonical SMILES for (4-methoxyphenyl)methanedithiol is COc1ccc(C(S)S)cc1.
What is the InChIKey of (4-methoxyphenyl)methanedithiol?
The InChIKey is BYYQLXKKEWBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,8,10-11H,1H3.
What are the key properties of (4-methoxyphenyl)methanedithiol?
(4-methoxyphenyl)methanedithiol has a molecular weight of 186.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methanedithiol is sourced from PubChem (CID 19893185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).