3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol

C14H22OS — CID 83926790

IUPAC3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol
SMILESCOc1ccc(C(C)CCS)cc1C(C)C
InChIInChI=1S/C14H22OS/c1-10(2)13-9-12(11(3)7-8-16)5-6-14(13)15-4/h5-6,9-11,16H,7-8H2,1-4H3
InChIKeyXLWSTZKWDLSXGN-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.24
Rot. Bonds5

About 3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol

3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol (PubChem CID 83926790) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol.

Molecular Properties

Compound Name3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol
PubChem CID83926790
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol
SMILESCOc1ccc(C(C)CCS)cc1C(C)C
InChIInChI=1S/C14H22OS/c1-10(2)13-9-12(11(3)7-8-16)5-6-14(13)15-4/h5-6,9-11,16H,7-8H2,1-4H3
InChIKeyXLWSTZKWDLSXGN-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.24
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

3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol
CID 83938307
2-(4-methoxy-3-propan-2-ylphenyl)ethanethiol
CID 82126770
3-(5-bromo-2-methoxyphenyl)butane-1-thiol
CID 83933737
2-amino-2-(4-methoxy-3-propan-2-ylphenyl)ethanol
CID 82077843
3-methoxy-3-(4-methoxy-3-propan-2-ylphenyl)propan-1-amine
CID 112510134
2-bromo-1-(4-methoxy-3-propan-2-ylphenyl)ethanol
CID 116863189
1-(4-methoxy-3-propan-2-ylphenyl)-2-methylsulfanylethanamine
CID 116830269
methane;1-methoxy-2,4-di(propan-2-yl)benzene;1-methyl-2,4-di(propan-2-yl)benzene
CID 158966469
5-(3,4-dimethoxyphenyl)hexan-2-amine
CID 83928848
1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine
CID 116962055
1-(5-butan-2-yl-2-methoxyphenyl)ethanamine
CID 4319802
2-(4-methoxy-3-propan-2-ylanilino)ethanethiol
CID 115223639

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol?
The IUPAC name of 3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol (CID 83926790) is 3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol.
What is the SMILES notation for 3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol?
The canonical SMILES for 3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol is COc1ccc(C(C)CCS)cc1C(C)C.
What is the InChIKey of 3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol?
The InChIKey is XLWSTZKWDLSXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-10(2)13-9-12(11(3)7-8-16)5-6-14(13)15-4/h5-6,9-11,16H,7-8H2,1-4H3.
What are the key properties of 3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol?
3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol has a molecular weight of 238.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol is sourced from PubChem (CID 83926790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).