2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol

C16H26OS — CID 134896085

IUPAC2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol
SMILESCC(C)(C)C(O)(CSc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H26OS/c1-14(2,3)16(17,15(4,5)6)12-18-13-10-8-7-9-11-13/h7-11,17H,12H2,1-6H3
InChIKeyKEDCKKPJNXMDGD-UHFFFAOYSA-N
MW266.45 g/mol
LogP4.60
Rot. Bonds3

About 2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol

2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol (PubChem CID 134896085) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol
PubChem CID134896085
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol
SMILESCC(C)(C)C(O)(CSc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H26OS/c1-14(2,3)16(17,15(4,5)6)12-18-13-10-8-7-9-11-13/h7-11,17H,12H2,1-6H3
InChIKeyKEDCKKPJNXMDGD-UHFFFAOYSA-N
XLogP4.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol?
The IUPAC name of 2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol (CID 134896085) is 2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol.
What is the SMILES notation for 2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol?
The canonical SMILES for 2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol is CC(C)(C)C(O)(CSc1ccccc1)C(C)(C)C.
What is the InChIKey of 2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol?
The InChIKey is KEDCKKPJNXMDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-14(2,3)16(17,15(4,5)6)12-18-13-10-8-7-9-11-13/h7-11,17H,12H2,1-6H3.
What are the key properties of 2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol?
2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol has a molecular weight of 266.45 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-3-(phenylsulfanylmethyl)pentan-3-ol is sourced from PubChem (CID 134896085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).