6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol

C17H36OS — CID 170440311

IUPAC6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol
SMILESCCCC(C)(C)C(C)CCCSCCCCCCO
InChIInChI=1S/C17H36OS/c1-5-12-17(3,4)16(2)11-10-15-19-14-9-7-6-8-13-18/h16,18H,5-15H2,1-4H3
InChIKeyBTIJHUQZXIGJPC-UHFFFAOYSA-N
MW288.54 g/mol
LogP5.51
Rot. Bonds13

About 6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol

6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol (PubChem CID 170440311) has the molecular formula C17H36OS and a molecular weight of 288.54 g/mol. Its IUPAC name is 6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol.

Molecular Properties

Compound Name6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol
PubChem CID170440311
Molecular FormulaC17H36OS
Molecular Weight288.54 g/mol
Exact Mass288.25
IUPAC Name6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol
SMILESCCCC(C)(C)C(C)CCCSCCCCCCO
InChIInChI=1S/C17H36OS/c1-5-12-17(3,4)16(2)11-10-15-19-14-9-7-6-8-13-18/h16,18H,5-15H2,1-4H3
InChIKeyBTIJHUQZXIGJPC-UHFFFAOYSA-N
XLogP5.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfanyl-4,5,5-trimethylnonane
CID 138600453
8-pentylsulfanyloctan-1-ol
CID 86658436
9-(9-hydroxynonylsulfanyl)nonan-1-ol
CID 155127930
4,5,5-trimethyldodecane
CID 123360574
10-(pentylsulfanylmethylsulfanyl)decan-1-ol
CID 170383574
2-pentadecylsulfanylethanol
CID 13120338
ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate
CID 107703926
5-[5-(5-hydroxypentylselanyl)pentylsulfanyl]pentan-1-ol
CID 101478203
6-(2-amino-2-methylpropyl)sulfanylhexan-1-ol
CID 23615100
2,5,6,9,10,10-hexamethyltridecane
CID 144617214
5,6-dimethyl-5-propyltridecane-4,4-diol
CID 175779679
4-(2-hydroxypropylsulfanyl)butan-1-ol
CID 141337745

Frequently Asked Questions

What is the IUPAC name of 6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol?
The IUPAC name of 6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol (CID 170440311) is 6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol.
What is the SMILES notation for 6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol?
The canonical SMILES for 6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol is CCCC(C)(C)C(C)CCCSCCCCCCO.
What is the InChIKey of 6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol?
The InChIKey is BTIJHUQZXIGJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36OS/c1-5-12-17(3,4)16(2)11-10-15-19-14-9-7-6-8-13-18/h16,18H,5-15H2,1-4H3.
What are the key properties of 6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol?
6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol has a molecular weight of 288.54 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol is sourced from PubChem (CID 170440311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).