2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol

C37H78OS2 — CID 88727756

IUPAC2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol
SMILESCCCCCCCCCCCCCCCCCC(C)(C)C(O)S.CCCCCCCCCCCCCCCCS
InChIInChI=1S/C21H44OS.C16H34S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)20(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h20,22-23H,4-19H2,1-3H3;17H,2-16H2,1H3
InChIKeyQBGILMIEEQCUBS-UHFFFAOYSA-N
MW603.16 g/mol
LogP13.92
Rot. Bonds31

About 2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol

2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol (PubChem CID 88727756) has the molecular formula C37H78OS2 and a molecular weight of 603.16 g/mol. Its IUPAC name is 2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol.

Molecular Properties

Compound Name2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol
PubChem CID88727756
Molecular FormulaC37H78OS2
Molecular Weight603.16 g/mol
Exact Mass602.55
IUPAC Name2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol
SMILESCCCCCCCCCCCCCCCCCC(C)(C)C(O)S.CCCCCCCCCCCCCCCCS
InChIInChI=1S/C21H44OS.C16H34S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)20(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h20,22-23H,4-19H2,1-3H3;17H,2-16H2,1H3
InChIKeyQBGILMIEEQCUBS-UHFFFAOYSA-N
XLogP13.92
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 513.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylnonan-2-ol
CID 19931299
3,3-dimethyldecan-2-ol
CID 87975868
4,4-dimethylhexadecan-3-ol
CID 168719984
dodecane-1-thiol;methanol
CID 160961310
decane-1-thiol;undecane-1-thiol
CID 174806736
decane-1-thiol
CID 8917
octadecane-1-thiol;octane-1-thiol
CID 158706451
dodecane-1-thiol
CID 8195
5-undecyltridecane-1,5,13-trithiol
CID 56992537
9-pentyltricosane-1,9,23-trithiol
CID 57145783
7-undecylpentadecane-1,7,15-trithiol
CID 57194068
ethanol;tetradecane-1-thiol
CID 174895304

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol?
The IUPAC name of 2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol (CID 88727756) is 2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol.
What is the SMILES notation for 2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol?
The canonical SMILES for 2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol is CCCCCCCCCCCCCCCCCC(C)(C)C(O)S.CCCCCCCCCCCCCCCCS.
What is the InChIKey of 2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol?
The InChIKey is QBGILMIEEQCUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44OS.C16H34S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)20(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h20,22-23H,4-19H2,1-3H3;17H,2-16H2,1H3.
What are the key properties of 2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol?
2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol has a molecular weight of 603.16 g/mol, XLogP of 13.92, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol is sourced from PubChem (CID 88727756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).