4-heptan-2-yloxybenzenethiol

C13H20OS — CID 19843806

IUPAC4-heptan-2-yloxybenzenethiol
SMILESCCCCCC(C)Oc1ccc(S)cc1
InChIInChI=1S/C13H20OS/c1-3-4-5-6-11(2)14-12-7-9-13(15)10-8-12/h7-11,15H,3-6H2,1-2H3
InChIKeyRTQGTHSBBPPNDA-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.32
Rot. Bonds6

About 4-heptan-2-yloxybenzenethiol

4-heptan-2-yloxybenzenethiol (PubChem CID 19843806) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 4-heptan-2-yloxybenzenethiol.

Molecular Properties

Compound Name4-heptan-2-yloxybenzenethiol
PubChem CID19843806
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name4-heptan-2-yloxybenzenethiol
SMILESCCCCCC(C)Oc1ccc(S)cc1
InChIInChI=1S/C13H20OS/c1-3-4-5-6-11(2)14-12-7-9-13(15)10-8-12/h7-11,15H,3-6H2,1-2H3
InChIKeyRTQGTHSBBPPNDA-UHFFFAOYSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.32
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

1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
decan-2-yloxybenzene
CID 12838331
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
2-(4-heptan-2-yloxyphenyl)acetyl chloride
CID 162023754
(4-octan-2-yloxyphenyl)-pyridin-4-yldiazene
CID 132821109
2-(4-hexan-2-yloxyphenyl)ethanol
CID 123674677
2-(4-hexan-2-yloxyphenoxy)ethanol
CID 15764890
4-hexan-2-yloxybenzoic acid
CID 19593666
9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene
CID 102347035

Frequently Asked Questions

What is the IUPAC name of 4-heptan-2-yloxybenzenethiol?
The IUPAC name of 4-heptan-2-yloxybenzenethiol (CID 19843806) is 4-heptan-2-yloxybenzenethiol.
What is the SMILES notation for 4-heptan-2-yloxybenzenethiol?
The canonical SMILES for 4-heptan-2-yloxybenzenethiol is CCCCCC(C)Oc1ccc(S)cc1.
What is the InChIKey of 4-heptan-2-yloxybenzenethiol?
The InChIKey is RTQGTHSBBPPNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-3-4-5-6-11(2)14-12-7-9-13(15)10-8-12/h7-11,15H,3-6H2,1-2H3.
What are the key properties of 4-heptan-2-yloxybenzenethiol?
4-heptan-2-yloxybenzenethiol has a molecular weight of 224.37 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-2-yloxybenzenethiol is sourced from PubChem (CID 19843806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).