2-methyl-3-naphthalen-1-ylthian-3-ol

C16H18OS — CID 79951974

IUPAC2-methyl-3-naphthalen-1-ylthian-3-ol
SMILESCC1SCCCC1(O)c1cccc2ccccc12
InChIInChI=1S/C16H18OS/c1-12-16(17,10-5-11-18-12)15-9-4-7-13-6-2-3-8-14(13)15/h2-4,6-9,12,17H,5,10-11H2,1H3
InChIKeySBFGQLHCPBWKAK-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.94
Rot. Bonds1

About 2-methyl-3-naphthalen-1-ylthian-3-ol

2-methyl-3-naphthalen-1-ylthian-3-ol (PubChem CID 79951974) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-methyl-3-naphthalen-1-ylthian-3-ol.

Molecular Properties

Compound Name2-methyl-3-naphthalen-1-ylthian-3-ol
PubChem CID79951974
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name2-methyl-3-naphthalen-1-ylthian-3-ol
SMILESCC1SCCCC1(O)c1cccc2ccccc12
InChIInChI=1S/C16H18OS/c1-12-16(17,10-5-11-18-12)15-9-4-7-13-6-2-3-8-14(13)15/h2-4,6-9,12,17H,5,10-11H2,1H3
InChIKeySBFGQLHCPBWKAK-UHFFFAOYSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-naphthalen-1-ylthian-3-ol?
The IUPAC name of 2-methyl-3-naphthalen-1-ylthian-3-ol (CID 79951974) is 2-methyl-3-naphthalen-1-ylthian-3-ol.
What is the SMILES notation for 2-methyl-3-naphthalen-1-ylthian-3-ol?
The canonical SMILES for 2-methyl-3-naphthalen-1-ylthian-3-ol is CC1SCCCC1(O)c1cccc2ccccc12.
What is the InChIKey of 2-methyl-3-naphthalen-1-ylthian-3-ol?
The InChIKey is SBFGQLHCPBWKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-12-16(17,10-5-11-18-12)15-9-4-7-13-6-2-3-8-14(13)15/h2-4,6-9,12,17H,5,10-11H2,1H3.
What are the key properties of 2-methyl-3-naphthalen-1-ylthian-3-ol?
2-methyl-3-naphthalen-1-ylthian-3-ol has a molecular weight of 258.39 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-naphthalen-1-ylthian-3-ol is sourced from PubChem (CID 79951974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).