6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane

C16H33ClS2 — CID 155048678

IUPAC6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane
SMILESCCCCCC(CCCCC)[C@@H](CCl)SSC(C)C
InChIInChI=1S/C16H33ClS2/c1-5-7-9-11-15(12-10-8-6-2)16(13-17)19-18-14(3)4/h14-16H,5-13H2,1-4H3/t16-/m1/s1
InChIKeyOBVCGIVTZUFQOS-MRXNPFEDSA-N
MW325.03 g/mol
LogP7.16
Rot. Bonds13

About 6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane

6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane (PubChem CID 155048678) has the molecular formula C16H33ClS2 and a molecular weight of 325.03 g/mol. Its IUPAC name is 6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane.

Molecular Properties

Compound Name6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane
PubChem CID155048678
Molecular FormulaC16H33ClS2
Molecular Weight325.03 g/mol
Exact Mass324.17
IUPAC Name6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane
SMILESCCCCCC(CCCCC)[C@@H](CCl)SSC(C)C
InChIInChI=1S/C16H33ClS2/c1-5-7-9-11-15(12-10-8-6-2)16(13-17)19-18-14(3)4/h14-16H,5-13H2,1-4H3/t16-/m1/s1
InChIKeyOBVCGIVTZUFQOS-MRXNPFEDSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.03
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R)-1-(propan-2-yldisulfanyl)propyl]tridecane
CID 166997699
6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 155048515
6-[(1R)-3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 170145624
6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 170145623
6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane
CID 155048463
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
8-propan-2-ylpentadecane
CID 153475308
6-propan-2-yltridecane
CID 123704479
ethane;3-heptylundecan-2-ol
CID 165399351
8,9-dibutylhexadecane
CID 530025
6,7-dipropyldodecane
CID 529940

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane?
The IUPAC name of 6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane (CID 155048678) is 6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane.
What is the SMILES notation for 6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane?
The canonical SMILES for 6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane is CCCCCC(CCCCC)[C@@H](CCl)SSC(C)C.
What is the InChIKey of 6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane?
The InChIKey is OBVCGIVTZUFQOS-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H33ClS2/c1-5-7-9-11-15(12-10-8-6-2)16(13-17)19-18-14(3)4/h14-16H,5-13H2,1-4H3/t16-/m1/s1.
What are the key properties of 6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane?
6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane has a molecular weight of 325.03 g/mol, XLogP of 7.16, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane is sourced from PubChem (CID 155048678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).