1-heptadecylsulfinylheptadecane

C34H70OS — CID 54059826

IUPAC1-heptadecylsulfinylheptadecane
SMILESCCCCCCCCCCCCCCCCCS(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H70OS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(35)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyLYWKHAACDWWQTA-UHFFFAOYSA-N
MW527.00 g/mol
LogP12.48
Rot. Bonds32

About 1-heptadecylsulfinylheptadecane

1-heptadecylsulfinylheptadecane (PubChem CID 54059826) has the molecular formula C34H70OS and a molecular weight of 527.00 g/mol. Its IUPAC name is 1-heptadecylsulfinylheptadecane.

Molecular Properties

Compound Name1-heptadecylsulfinylheptadecane
PubChem CID54059826
Molecular FormulaC34H70OS
Molecular Weight527.00 g/mol
Exact Mass526.51
IUPAC Name1-heptadecylsulfinylheptadecane
SMILESCCCCCCCCCCCCCCCCCS(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H70OS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(35)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyLYWKHAACDWWQTA-UHFFFAOYSA-N
XLogP12.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.00
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfinyloctane
CID 54141160
1-ethylsulfinylhexane
CID 18965294
1-(2-fluoroethylsulfinyl)pentane
CID 56992126
tetradecylsulfinylmethanol
CID 88782233
3-pentylsulfinylpropan-1-ol
CID 12518269
2-[(S)-dodecylsulfinyl]-N,N-dimethylethanamine
CID 166889153
1-propylsulfinylbutane
CID 564183
3-[(S)-octylsulfinyl]propanamide
CID 98083877
N-methyl-2-pentylsulfinylethanamine
CID 107758823
1-methylsulfinylicosane
CID 53482744
1-methylsulfinylpentadecane
CID 15553502
3-dodecylsulfinylprop-1-en-2-ol
CID 88815139

Frequently Asked Questions

What is the IUPAC name of 1-heptadecylsulfinylheptadecane?
The IUPAC name of 1-heptadecylsulfinylheptadecane (CID 54059826) is 1-heptadecylsulfinylheptadecane.
What is the SMILES notation for 1-heptadecylsulfinylheptadecane?
The canonical SMILES for 1-heptadecylsulfinylheptadecane is CCCCCCCCCCCCCCCCCS(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptadecylsulfinylheptadecane?
The InChIKey is LYWKHAACDWWQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70OS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(35)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of 1-heptadecylsulfinylheptadecane?
1-heptadecylsulfinylheptadecane has a molecular weight of 527.00 g/mol, XLogP of 12.48, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecylsulfinylheptadecane is sourced from PubChem (CID 54059826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).