(1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol

C27H30O6S — CID 159541099

IUPAC(1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol
SMILESCOc1c(CO)c(SC)c(OC)c2ccccc12.COc1cc(CO)c(OC)c2ccccc12
InChIInChI=1S/C14H16O3S.C13H14O3/c1-16-12-9-6-4-5-7-10(9)13(17-2)14(18-3)11(12)8-15;1-15-12-7-9(8-14)13(16-2)11-6-4-3-5-10(11)12/h4-7,15H,8H2,1-3H3;3-7,14H,8H2,1-2H3
InChIKeyMEFJRDBZNIXDPI-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.42
Rot. Bonds7

About (1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol

(1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol (PubChem CID 159541099) has the molecular formula C27H30O6S and a molecular weight of 482.60 g/mol. Its IUPAC name is (1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol.

Molecular Properties

Compound Name(1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol
PubChem CID159541099
Molecular FormulaC27H30O6S
Molecular Weight482.60 g/mol
Exact Mass482.18
IUPAC Name(1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol
SMILESCOc1c(CO)c(SC)c(OC)c2ccccc12.COc1cc(CO)c(OC)c2ccccc12
InChIInChI=1S/C14H16O3S.C13H14O3/c1-16-12-9-6-4-5-7-10(9)13(17-2)14(18-3)11(12)8-15;1-15-12-7-9(8-14)13(16-2)11-6-4-3-5-10(11)12/h4-7,15H,8H2,1-3H3;3-7,14H,8H2,1-2H3
InChIKeyMEFJRDBZNIXDPI-UHFFFAOYSA-N
XLogP5.42
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1,4-dimethoxy-3-methylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol
CID 160859326
1,4-dimethoxy-2-(methoxymethyl)naphthalene
CID 143782720
[2-(hydroxymethyl)-3,4,5-trimethoxyphenyl]methanol
CID 71399833
[4-[[3-(hydroxymethyl)-4-methoxynaphthalen-1-yl]methyl]-1-methoxynaphthalen-2-yl]methanol
CID 10620308
(1,5-dimethoxynaphthalen-2-yl)methanol
CID 117310761
[2-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methanol
CID 44578876
(3-bromo-1,4-dimethoxynaphthalen-2-yl)methanol
CID 10518090
(2,3-difluoro-4-methoxynaphthalen-1-yl)methanol
CID 174473708
(1,4-dimethoxynaphthalen-2-yl)methyl selenocyanate
CID 51040592
[3-(hydroxymethyl)-5-[[4-(hydroxymethyl)-3,5-dimethoxyphenyl]methyl]-2-methoxyphenyl]methanol
CID 71104274
(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)methanol
CID 84676076
[1,4-di(propan-2-yloxy)naphthalen-2-yl]methanol
CID 169273803

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol?
The IUPAC name of (1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol (CID 159541099) is (1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol.
What is the SMILES notation for (1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol?
The canonical SMILES for (1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol is COc1c(CO)c(SC)c(OC)c2ccccc12.COc1cc(CO)c(OC)c2ccccc12.
What is the InChIKey of (1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol?
The InChIKey is MEFJRDBZNIXDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S.C13H14O3/c1-16-12-9-6-4-5-7-10(9)13(17-2)14(18-3)11(12)8-15;1-15-12-7-9(8-14)13(16-2)11-6-4-3-5-10(11)12/h4-7,15H,8H2,1-3H3;3-7,14H,8H2,1-2H3.
What are the key properties of (1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol?
(1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol has a molecular weight of 482.60 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol is sourced from PubChem (CID 159541099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).