2,6-bis(dodecylsulfanylmethyl)nonan-1-ol

C35H72OS2 — CID 91527384

IUPAC2,6-bis(dodecylsulfanylmethyl)nonan-1-ol
SMILESCCCCCCCCCCCCSCC(CO)CCCC(CCC)CSCCCCCCCCCCCC
InChIInChI=1S/C35H72OS2/c1-4-7-9-11-13-15-17-19-21-23-29-37-32-34(26-6-3)27-25-28-35(31-36)33-38-30-24-22-20-18-16-14-12-10-8-5-2/h34-36H,4-33H2,1-3H3
InChIKeyNNFDYOWQLSNEKR-UHFFFAOYSA-N
MW573.09 g/mol
LogP12.49
Rot. Bonds33

About 2,6-bis(dodecylsulfanylmethyl)nonan-1-ol

2,6-bis(dodecylsulfanylmethyl)nonan-1-ol (PubChem CID 91527384) has the molecular formula C35H72OS2 and a molecular weight of 573.09 g/mol. Its IUPAC name is 2,6-bis(dodecylsulfanylmethyl)nonan-1-ol.

Molecular Properties

Compound Name2,6-bis(dodecylsulfanylmethyl)nonan-1-ol
PubChem CID91527384
Molecular FormulaC35H72OS2
Molecular Weight573.09 g/mol
Exact Mass572.50
IUPAC Name2,6-bis(dodecylsulfanylmethyl)nonan-1-ol
SMILESCCCCCCCCCCCCSCC(CO)CCCC(CCC)CSCCCCCCCCCCCC
InChIInChI=1S/C35H72OS2/c1-4-7-9-11-13-15-17-19-21-23-29-37-32-34(26-6-3)27-25-28-35(31-36)33-38-30-24-22-20-18-16-14-12-10-8-5-2/h34-36H,4-33H2,1-3H3
InChIKeyNNFDYOWQLSNEKR-UHFFFAOYSA-N
XLogP12.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.09
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(dodecylsulfanylmethyl)dodecan-1-ol
CID 142755601
3-dodecylsulfanyl-2-methylpropan-1-ol
CID 66103592
2-propylheptadecan-1-ol
CID 137441509
(2S)-2-propyldecan-1-ol
CID 10176571
2-propyldodecan-1-ol
CID 14438908
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyldodecan-1-ol
CID 23125768
2-pentyltridecan-1-ol
CID 19896300
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-pentadecylpropane-1,3-diol
CID 91351654
2-nonylundecan-1-ol
CID 14397092

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(dodecylsulfanylmethyl)nonan-1-ol?
The IUPAC name of 2,6-bis(dodecylsulfanylmethyl)nonan-1-ol (CID 91527384) is 2,6-bis(dodecylsulfanylmethyl)nonan-1-ol.
What is the SMILES notation for 2,6-bis(dodecylsulfanylmethyl)nonan-1-ol?
The canonical SMILES for 2,6-bis(dodecylsulfanylmethyl)nonan-1-ol is CCCCCCCCCCCCSCC(CO)CCCC(CCC)CSCCCCCCCCCCCC.
What is the InChIKey of 2,6-bis(dodecylsulfanylmethyl)nonan-1-ol?
The InChIKey is NNFDYOWQLSNEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72OS2/c1-4-7-9-11-13-15-17-19-21-23-29-37-32-34(26-6-3)27-25-28-35(31-36)33-38-30-24-22-20-18-16-14-12-10-8-5-2/h34-36H,4-33H2,1-3H3.
What are the key properties of 2,6-bis(dodecylsulfanylmethyl)nonan-1-ol?
2,6-bis(dodecylsulfanylmethyl)nonan-1-ol has a molecular weight of 573.09 g/mol, XLogP of 12.49, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(dodecylsulfanylmethyl)nonan-1-ol is sourced from PubChem (CID 91527384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).