1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol

C18H28O2S — CID 170820912

IUPAC1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
SMILESCc1cc2c(cc1C(O)C(O)CS)C(C)(C)CCC2(C)C
InChIInChI=1S/C18H28O2S/c1-11-8-13-14(9-12(11)16(20)15(19)10-21)18(4,5)7-6-17(13,2)3/h8-9,15-16,19-21H,6-7,10H2,1-5H3
InChIKeyUXXIPPZVPPUJGZ-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.67
Rot. Bonds3

About 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol

1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820912) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820912
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
SMILESCc1cc2c(cc1C(O)C(O)CS)C(C)(C)CCC2(C)C
InChIInChI=1S/C18H28O2S/c1-11-8-13-14(9-12(11)16(20)15(19)10-21)18(4,5)7-6-17(13,2)3/h8-9,15-16,19-21H,6-7,10H2,1-5H3
InChIKeyUXXIPPZVPPUJGZ-UHFFFAOYSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol (CID 170820912) is 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol is Cc1cc2c(cc1C(O)C(O)CS)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is UXXIPPZVPPUJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-11-8-13-14(9-12(11)16(20)15(19)10-21)18(4,5)7-6-17(13,2)3/h8-9,15-16,19-21H,6-7,10H2,1-5H3.
What are the key properties of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 308.49 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).