4-(4-heptoxyphenyl)benzenethiol

C19H24OS — CID 70387971

IUPAC4-(4-heptoxyphenyl)benzenethiol
SMILESCCCCCCCOc1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C19H24OS/c1-2-3-4-5-6-15-20-18-11-7-16(8-12-18)17-9-13-19(21)14-10-17/h7-14,21H,2-6,15H2,1H3
InChIKeyXCJBZFVJPMVQCU-UHFFFAOYSA-N
MW300.47 g/mol
LogP5.99
Rot. Bonds8

About 4-(4-heptoxyphenyl)benzenethiol

4-(4-heptoxyphenyl)benzenethiol (PubChem CID 70387971) has the molecular formula C19H24OS and a molecular weight of 300.47 g/mol. Its IUPAC name is 4-(4-heptoxyphenyl)benzenethiol.

Molecular Properties

Compound Name4-(4-heptoxyphenyl)benzenethiol
PubChem CID70387971
Molecular FormulaC19H24OS
Molecular Weight300.47 g/mol
Exact Mass300.15
IUPAC Name4-(4-heptoxyphenyl)benzenethiol
SMILESCCCCCCCOc1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C19H24OS/c1-2-3-4-5-6-15-20-18-11-7-16(8-12-18)17-9-13-19(21)14-10-17/h7-14,21H,2-6,15H2,1H3
InChIKeyXCJBZFVJPMVQCU-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 55.99
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-(4-hexoxyphenyl)benzenethiol
CID 70387562
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376407
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1,4-dipentoxybenzene
CID 18314717
2,4-bis(4-hexadecoxyphenyl)benzenethiol
CID 139838134
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1-pentoxy-4-phenylbenzene
CID 7021155

Frequently Asked Questions

What is the IUPAC name of 4-(4-heptoxyphenyl)benzenethiol?
The IUPAC name of 4-(4-heptoxyphenyl)benzenethiol (CID 70387971) is 4-(4-heptoxyphenyl)benzenethiol.
What is the SMILES notation for 4-(4-heptoxyphenyl)benzenethiol?
The canonical SMILES for 4-(4-heptoxyphenyl)benzenethiol is CCCCCCCOc1ccc(-c2ccc(S)cc2)cc1.
What is the InChIKey of 4-(4-heptoxyphenyl)benzenethiol?
The InChIKey is XCJBZFVJPMVQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24OS/c1-2-3-4-5-6-15-20-18-11-7-16(8-12-18)17-9-13-19(21)14-10-17/h7-14,21H,2-6,15H2,1H3.
What are the key properties of 4-(4-heptoxyphenyl)benzenethiol?
4-(4-heptoxyphenyl)benzenethiol has a molecular weight of 300.47 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptoxyphenyl)benzenethiol is sourced from PubChem (CID 70387971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).