1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol

C33H34O2S2 — CID 161470693

IUPAC1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol
SMILESCCC(S)COc1ccc(C2(c3ccc(OCC(S)CC)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H34O2S2/c1-3-27(36)21-34-25-17-13-23(14-18-25)33(24-15-19-26(20-16-24)35-22-28(37)4-2)31-11-7-5-9-29(31)30-10-6-8-12-32(30)33/h5-20,27-28,36-37H,3-4,21-22H2,1-2H3
InChIKeyVHALQAULCVWMBN-UHFFFAOYSA-N
MW526.77 g/mol
LogP8.22
Rot. Bonds10

About 1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol

1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol (PubChem CID 161470693) has the molecular formula C33H34O2S2 and a molecular weight of 526.77 g/mol. Its IUPAC name is 1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol.

Molecular Properties

Compound Name1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol
PubChem CID161470693
Molecular FormulaC33H34O2S2
Molecular Weight526.77 g/mol
Exact Mass526.20
IUPAC Name1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol
SMILESCCC(S)COc1ccc(C2(c3ccc(OCC(S)CC)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H34O2S2/c1-3-27(36)21-34-25-17-13-23(14-18-25)33(24-15-19-26(20-16-24)35-22-28(37)4-2)31-11-7-5-9-29(31)30-10-6-8-12-32(30)33/h5-20,27-28,36-37H,3-4,21-22H2,1-2H3
InChIKeyVHALQAULCVWMBN-UHFFFAOYSA-N
XLogP8.22
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol
CID 139725546
9-(4-ethoxyphenyl)-9-phenylfluorene
CID 135250989
9,9-bis[4-(2-ethenoxypropoxy)phenyl]fluorene
CID 68928055
9,9-bis(4-propoxyphenyl)fluorene;ethane
CID 90994081
CID 89129248
CID 89129248
9-(4-ethoxyphenyl)-9-(4-methoxyphenyl)fluorene
CID 21037516
9,9-bis[4-(methoxymethoxy)phenyl]fluorene
CID 58090347
3-[4-[9-[4-(2-hydroxy-3-methoxypropoxy)phenyl]fluoren-9-yl]phenoxy]propane-1,2-diol
CID 71003810
1-[6-[9-[6-(2-hydroxybutoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol
CID 146486948
9,9-bis[4-(2-methylprop-2-enoxy)phenyl]fluorene
CID 18704292
2-[[4-[9-[4-(2,3-dihydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]methyl]propane-1,3-diol
CID 71003793
1-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propan-2-ol;oxet-2-one
CID 68788216

Frequently Asked Questions

What is the IUPAC name of 1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol?
The IUPAC name of 1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol (CID 161470693) is 1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol.
What is the SMILES notation for 1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol?
The canonical SMILES for 1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol is CCC(S)COc1ccc(C2(c3ccc(OCC(S)CC)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol?
The InChIKey is VHALQAULCVWMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O2S2/c1-3-27(36)21-34-25-17-13-23(14-18-25)33(24-15-19-26(20-16-24)35-22-28(37)4-2)31-11-7-5-9-29(31)30-10-6-8-12-32(30)33/h5-20,27-28,36-37H,3-4,21-22H2,1-2H3.
What are the key properties of 1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol?
1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol has a molecular weight of 526.77 g/mol, XLogP of 8.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol is sourced from PubChem (CID 161470693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).