1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol

C15H19NO2S2 — CID 2942944

IUPAC1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol
SMILESCSC1CCCCC1(O)CSc1nc2ccccc2o1
InChIInChI=1S/C15H19NO2S2/c1-19-13-8-4-5-9-15(13,17)10-20-14-16-11-6-2-3-7-12(11)18-14/h2-3,6-7,13,17H,4-5,8-10H2,1H3
InChIKeySBPJNCKTKXCLSD-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.96
Rot. Bonds4

About 1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol

1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol (PubChem CID 2942944) has the molecular formula C15H19NO2S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol
PubChem CID2942944
Molecular FormulaC15H19NO2S2
Molecular Weight309.46 g/mol
Exact Mass309.09
IUPAC Name1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol
SMILESCSC1CCCCC1(O)CSc1nc2ccccc2o1
InChIInChI=1S/C15H19NO2S2/c1-19-13-8-4-5-9-15(13,17)10-20-14-16-11-6-2-3-7-12(11)18-14/h2-3,6-7,13,17H,4-5,8-10H2,1H3
InChIKeySBPJNCKTKXCLSD-UHFFFAOYSA-N
XLogP3.96
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol?
The IUPAC name of 1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol (CID 2942944) is 1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol.
What is the SMILES notation for 1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol?
The canonical SMILES for 1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol is CSC1CCCCC1(O)CSc1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol?
The InChIKey is SBPJNCKTKXCLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S2/c1-19-13-8-4-5-9-15(13,17)10-20-14-16-11-6-2-3-7-12(11)18-14/h2-3,6-7,13,17H,4-5,8-10H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol?
1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol has a molecular weight of 309.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylsulfanylcyclohexan-1-ol is sourced from PubChem (CID 2942944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).