4-(2-methylbutylsulfanyl)butane-1-thiol

C9H20S2 — CID 107766515

IUPAC4-(2-methylbutylsulfanyl)butane-1-thiol
SMILESCCC(C)CSCCCCS
InChIInChI=1S/C9H20S2/c1-3-9(2)8-11-7-5-4-6-10/h9-10H,3-8H2,1-2H3
InChIKeyIVXAIMJZWJTMIK-UHFFFAOYSA-N
MW192.39 g/mol
LogP3.48
Rot. Bonds7

About 4-(2-methylbutylsulfanyl)butane-1-thiol

4-(2-methylbutylsulfanyl)butane-1-thiol (PubChem CID 107766515) has the molecular formula C9H20S2 and a molecular weight of 192.39 g/mol. Its IUPAC name is 4-(2-methylbutylsulfanyl)butane-1-thiol.

Molecular Properties

Compound Name4-(2-methylbutylsulfanyl)butane-1-thiol
PubChem CID107766515
Molecular FormulaC9H20S2
Molecular Weight192.39 g/mol
Exact Mass192.10
IUPAC Name4-(2-methylbutylsulfanyl)butane-1-thiol
SMILESCCC(C)CSCCCCS
InChIInChI=1S/C9H20S2/c1-3-9(2)8-11-7-5-4-6-10/h9-10H,3-8H2,1-2H3
InChIKeyIVXAIMJZWJTMIK-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropylsulfanyl)butane-1-thiol
CID 57461880
2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol
CID 107766506
6-ethylsulfanylhexane-1-thiol
CID 23423869
2-amino-2-methyl-5-(2-methylbutylsulfanyl)pentan-1-ol
CID 107764817
6-(2-methylbutylsulfanyl)-N-propylhexan-2-amine
CID 107763800
5-(2-methylbutylsulfanyl)pentanehydrazide
CID 107761022
1-(3-azidopropylsulfanyl)-2-methylbutane
CID 107754199
N-(2-methoxyethyl)-4-(2-methylbutylsulfanyl)butan-1-amine
CID 107757462
9-pentylsulfanylnonane-1-thiol
CID 107766456
2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile
CID 103749732
2-methyl-1-(2-methylpropylsulfanyl)butane
CID 21026484
4-[3-(2-methylbutylsulfanyl)propyl]aniline
CID 107754753

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutylsulfanyl)butane-1-thiol?
The IUPAC name of 4-(2-methylbutylsulfanyl)butane-1-thiol (CID 107766515) is 4-(2-methylbutylsulfanyl)butane-1-thiol.
What is the SMILES notation for 4-(2-methylbutylsulfanyl)butane-1-thiol?
The canonical SMILES for 4-(2-methylbutylsulfanyl)butane-1-thiol is CCC(C)CSCCCCS.
What is the InChIKey of 4-(2-methylbutylsulfanyl)butane-1-thiol?
The InChIKey is IVXAIMJZWJTMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S2/c1-3-9(2)8-11-7-5-4-6-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-(2-methylbutylsulfanyl)butane-1-thiol?
4-(2-methylbutylsulfanyl)butane-1-thiol has a molecular weight of 192.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutylsulfanyl)butane-1-thiol is sourced from PubChem (CID 107766515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).