2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride

C13H21ClOS — CID 87562050

IUPAC2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride
SMILESCC(SC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C(=O)Cl
InChIInChI=1S/C13H21ClOS/c1-8(12(14)15)16-7-9-4-5-10-6-11(9)13(10,2)3/h8-11H,4-7H2,1-3H3/t8?,9-,10-,11-/m0/s1
InChIKeyYRLDWJRPQLBGMG-KQFSYOIOSA-N
MW260.83 g/mol
LogP3.95
Rot. Bonds4

About 2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride

2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride (PubChem CID 87562050) has the molecular formula C13H21ClOS and a molecular weight of 260.83 g/mol. Its IUPAC name is 2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride.

Molecular Properties

Compound Name2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride
PubChem CID87562050
Molecular FormulaC13H21ClOS
Molecular Weight260.83 g/mol
Exact Mass260.10
IUPAC Name2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride
SMILESCC(SC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C(=O)Cl
InChIInChI=1S/C13H21ClOS/c1-8(12(14)15)16-7-9-4-5-10-6-11(9)13(10,2)3/h8-11H,4-7H2,1-3H3/t8?,9-,10-,11-/m0/s1
InChIKeyYRLDWJRPQLBGMG-KQFSYOIOSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide
CID 68751142
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal
CID 142458496
4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
CID 134964412
2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid
CID 118517285
[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate
CID 134864576
2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
(1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane
CID 176736548
1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one
CID 21424309
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
chloro-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]mercury
CID 131877018

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride?
The IUPAC name of 2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride (CID 87562050) is 2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride.
What is the SMILES notation for 2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride?
The canonical SMILES for 2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride is CC(SC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C(=O)Cl.
What is the InChIKey of 2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride?
The InChIKey is YRLDWJRPQLBGMG-KQFSYOIOSA-N. The full InChI is InChI=1S/C13H21ClOS/c1-8(12(14)15)16-7-9-4-5-10-6-11(9)13(10,2)3/h8-11H,4-7H2,1-3H3/t8?,9-,10-,11-/m0/s1.
What are the key properties of 2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride?
2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride has a molecular weight of 260.83 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]propanoyl chloride is sourced from PubChem (CID 87562050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).