2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol

C10H22S2 — CID 107766487

IUPAC2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol
SMILESCC(C)C(C)SCC(C)(C)CS
InChIInChI=1S/C10H22S2/c1-8(2)9(3)12-7-10(4,5)6-11/h8-9,11H,6-7H2,1-5H3
InChIKeySPKIPNMROQBDNX-UHFFFAOYSA-N
MW206.42 g/mol
LogP3.72
Rot. Bonds5

About 2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol

2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol (PubChem CID 107766487) has the molecular formula C10H22S2 and a molecular weight of 206.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol
PubChem CID107766487
Molecular FormulaC10H22S2
Molecular Weight206.42 g/mol
Exact Mass206.12
IUPAC Name2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol
SMILESCC(C)C(C)SCC(C)(C)CS
InChIInChI=1S/C10H22S2/c1-8(2)9(3)12-7-10(4,5)6-11/h8-9,11H,6-7H2,1-5H3
InChIKeySPKIPNMROQBDNX-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methyl-3-(3-methylbutan-2-ylsulfanyl)propan-1-ol
CID 107764725
2-amino-2-methyl-3-(3-methylbutan-2-ylsulfanyl)propanoic acid
CID 107755772
2-(ethylamino)-2-methyl-3-(3-methylbutan-2-ylsulfanyl)propanamide
CID 107755689
methyl 2-amino-2-methyl-3-(3-methylbutan-2-ylsulfanyl)propanoate
CID 107755651
2-(ethylamino)-2-methyl-3-(3-methylbutan-2-ylsulfanyl)propanenitrile
CID 107755000
2,2,4,4,6-pentamethylheptane-1-thiol
CID 175071288
4-amino-2,2-dimethylpentane-1-thiol
CID 89113826
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
2-(2,2-dimethylpropylsulfanyl)-3-methylpentane
CID 58422316
2-amino-2-methyl-6-(3-methylbutan-2-ylsulfanyl)hexan-1-ol
CID 107764728
2,3-dimethyl-2-propan-2-ylbutane-1-thiol
CID 123246833
1-amino-2-methyl-4-(3-methylbutan-2-ylsulfanyl)butan-2-ol
CID 107764946

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol?
The IUPAC name of 2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol (CID 107766487) is 2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol.
What is the SMILES notation for 2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol?
The canonical SMILES for 2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol is CC(C)C(C)SCC(C)(C)CS.
What is the InChIKey of 2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol?
The InChIKey is SPKIPNMROQBDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S2/c1-8(2)9(3)12-7-10(4,5)6-11/h8-9,11H,6-7H2,1-5H3.
What are the key properties of 2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol?
2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol has a molecular weight of 206.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methylbutan-2-ylsulfanyl)propane-1-thiol is sourced from PubChem (CID 107766487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).