ethane;4-(2-methylpropyl)benzenethiol

C14H26S — CID 143751683

IUPACethane;4-(2-methylpropyl)benzenethiol
SMILESCC.CC.CC(C)Cc1ccc(S)cc1
InChIInChI=1S/C10H14S.2C2H6/c1-8(2)7-9-3-5-10(11)6-4-9;2*1-2/h3-6,8,11H,7H2,1-2H3;2*1-2H3
InChIKeyRQLRIJRAUPQCLA-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.23
Rot. Bonds2

About ethane;4-(2-methylpropyl)benzenethiol

ethane;4-(2-methylpropyl)benzenethiol (PubChem CID 143751683) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is ethane;4-(2-methylpropyl)benzenethiol.

Molecular Properties

Compound Nameethane;4-(2-methylpropyl)benzenethiol
PubChem CID143751683
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Nameethane;4-(2-methylpropyl)benzenethiol
SMILESCC.CC.CC(C)Cc1ccc(S)cc1
InChIInChI=1S/C10H14S.2C2H6/c1-8(2)7-9-3-5-10(11)6-4-9;2*1-2/h3-6,8,11H,7H2,1-2H3;2*1-2H3
InChIKeyRQLRIJRAUPQCLA-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropyl)phenyl]methylphosphane
CID 69020974
ethane;2-methylpropylbenzene
CID 162200929
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid
CID 173055994
1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene
CID 11043315
1-[4-(2-methylpropyl)phenyl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
CID 101376934
1-ethyl-4-(2-methylpropyl)benzene;methane;propane
CID 154659572
N-ethyl-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 170239440
2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol
CID 115223767
ethane;1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 144516269
2-deuterio-1-iodo-4-(2-methylpropyl)benzene
CID 175696427

Frequently Asked Questions

What is the IUPAC name of ethane;4-(2-methylpropyl)benzenethiol?
The IUPAC name of ethane;4-(2-methylpropyl)benzenethiol (CID 143751683) is ethane;4-(2-methylpropyl)benzenethiol.
What is the SMILES notation for ethane;4-(2-methylpropyl)benzenethiol?
The canonical SMILES for ethane;4-(2-methylpropyl)benzenethiol is CC.CC.CC(C)Cc1ccc(S)cc1.
What is the InChIKey of ethane;4-(2-methylpropyl)benzenethiol?
The InChIKey is RQLRIJRAUPQCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.2C2H6/c1-8(2)7-9-3-5-10(11)6-4-9;2*1-2/h3-6,8,11H,7H2,1-2H3;2*1-2H3.
What are the key properties of ethane;4-(2-methylpropyl)benzenethiol?
ethane;4-(2-methylpropyl)benzenethiol has a molecular weight of 226.43 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(2-methylpropyl)benzenethiol is sourced from PubChem (CID 143751683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).