3,3-dimethyl-1-propan-2-ylsulfanylbutane

C9H20S — CID 59772812

IUPAC3,3-dimethyl-1-propan-2-ylsulfanylbutane
SMILESCC(C)SCCC(C)(C)C
InChIInChI=1S/C9H20S/c1-8(2)10-7-6-9(3,4)5/h8H,6-7H2,1-5H3
InChIKeyNDBXZSKNZXRKHF-UHFFFAOYSA-N
MW160.33 g/mol
LogP3.56
Rot. Bonds3

About 3,3-dimethyl-1-propan-2-ylsulfanylbutane

3,3-dimethyl-1-propan-2-ylsulfanylbutane (PubChem CID 59772812) has the molecular formula C9H20S and a molecular weight of 160.33 g/mol. Its IUPAC name is 3,3-dimethyl-1-propan-2-ylsulfanylbutane.

Molecular Properties

Compound Name3,3-dimethyl-1-propan-2-ylsulfanylbutane
PubChem CID59772812
Molecular FormulaC9H20S
Molecular Weight160.33 g/mol
Exact Mass160.13
IUPAC Name3,3-dimethyl-1-propan-2-ylsulfanylbutane
SMILESCC(C)SCCC(C)(C)C
InChIInChI=1S/C9H20S/c1-8(2)10-7-6-9(3,4)5/h8H,6-7H2,1-5H3
InChIKeyNDBXZSKNZXRKHF-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,3-dimethyl-1-propan-2-ylsulfanylbutane 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

4,4-dimethyl-1-propan-2-ylsulfanylpentane
CID 59397742
N-tert-butyl-1,5-bis(propan-2-ylsulfanyl)pentan-3-amine
CID 162770930
5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane
CID 138647209
3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine
CID 66225396
2-propan-2-ylsulfanylethanamine;hydrochloride
CID 54758985
1-propan-2-ylsulfanyl-3-(3-propan-2-ylsulfanylpropylsulfanyl)propane
CID 15793667
2,2-dimethylhexane
CID 169424592
4-(3,3-dimethylbutan-2-ylsulfanyl)-2-methylbutan-2-amine
CID 146199205
2,2,6,7-tetramethylundecane
CID 123602815
2,2-dimethylhexane;2,4-dimethylpentane;ethane
CID 145269635
1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane
CID 170655572
methane;2,2,6-trimethyl-5-propan-2-ylheptane
CID 160668864

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-propan-2-ylsulfanylbutane?
The IUPAC name of 3,3-dimethyl-1-propan-2-ylsulfanylbutane (CID 59772812) is 3,3-dimethyl-1-propan-2-ylsulfanylbutane.
What is the SMILES notation for 3,3-dimethyl-1-propan-2-ylsulfanylbutane?
The canonical SMILES for 3,3-dimethyl-1-propan-2-ylsulfanylbutane is CC(C)SCCC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-propan-2-ylsulfanylbutane?
The InChIKey is NDBXZSKNZXRKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S/c1-8(2)10-7-6-9(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-propan-2-ylsulfanylbutane?
3,3-dimethyl-1-propan-2-ylsulfanylbutane has a molecular weight of 160.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-propan-2-ylsulfanylbutane is sourced from PubChem (CID 59772812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).