1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane

C13H26S — CID 139320332

IUPAC1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane
SMILESC=C(CCSCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26S/c1-11(13(5,6)7)8-9-14-10-12(2,3)4/h1,8-10H2,2-7H3
InChIKeyMFPIZWXINGCNLY-UHFFFAOYSA-N
MW214.42 g/mol
LogP4.76
Rot. Bonds4

About 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane

1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane (PubChem CID 139320332) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane
PubChem CID139320332
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane
SMILESC=C(CCSCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26S/c1-11(13(5,6)7)8-9-14-10-12(2,3)4/h1,8-10H2,2-7H3
InChIKeyMFPIZWXINGCNLY-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,2-dimethylpropylsulfanyl)ethanethiol
CID 146651624
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane
CID 159538287
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167212
N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
CID 139446931
3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol
CID 88619229
1-(2,2-dimethylpropylsulfanyl)pentadecane
CID 54178193
N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide
CID 135139796
1-(3-ethenoxypropylsulfanyl)-2,2-dimethylpropane
CID 18539658
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide
CID 135193572
3,3-dimethyl-2-methylidenebutane-1-thiol
CID 139438130
2,2-dimethyl-3-methylidenepentane;ethene
CID 145286133
3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
CID 21388112

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane?
The IUPAC name of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane (CID 139320332) is 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane?
The canonical SMILES for 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane is C=C(CCSCC(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane?
The InChIKey is MFPIZWXINGCNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-11(13(5,6)7)8-9-14-10-12(2,3)4/h1,8-10H2,2-7H3.
What are the key properties of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane?
1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane has a molecular weight of 214.42 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane is sourced from PubChem (CID 139320332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).