1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol

C19H20O2S — CID 91146621

IUPAC1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol
SMILESOC(CCS)COCc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C19H20O2S/c20-17(9-10-22)13-21-12-14-5-6-16-8-7-15-3-1-2-4-18(15)19(16)11-14/h1-8,11,17,20,22H,9-10,12-13H2
InChIKeyHASWSAOWWCWPDA-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.19
Rot. Bonds6

About 1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol

1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol (PubChem CID 91146621) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is 1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol.

Molecular Properties

Compound Name1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol
PubChem CID91146621
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol
SMILESOC(CCS)COCc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C19H20O2S/c20-17(9-10-22)13-21-12-14-5-6-16-8-7-15-3-1-2-4-18(15)19(16)11-14/h1-8,11,17,20,22H,9-10,12-13H2
InChIKeyHASWSAOWWCWPDA-UHFFFAOYSA-N
XLogP4.19
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(naphthalen-2-ylmethoxy)-4-sulfanylbutan-2-ol
CID 88891115
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
(2R,3S)-1-[(4-methoxyphenyl)methoxy]-4-(naphthalen-2-ylmethoxy)butane-2,3-diol
CID 100966821
(4S)-5-phenylmethoxypentane-1,4-diol
CID 13181690
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
phenanthren-3-ol
CID 73057263
(1S,2R)-1-(furan-2-yl)-3-(naphthalen-2-ylmethoxy)propane-1,2-diol
CID 10979416
4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol
CID 138539275
1-phenylmethoxy-6-phenylsulfanylhexan-2-ol
CID 151451613
CID 172760983
CID 172760983
naphtho[1,2-b]phenanthrene
CID 5889

Frequently Asked Questions

What is the IUPAC name of 1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol?
The IUPAC name of 1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol (CID 91146621) is 1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol.
What is the SMILES notation for 1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol?
The canonical SMILES for 1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol is OC(CCS)COCc1ccc2ccc3ccccc3c2c1.
What is the InChIKey of 1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol?
The InChIKey is HASWSAOWWCWPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c20-17(9-10-22)13-21-12-14-5-6-16-8-7-15-3-1-2-4-18(15)19(16)11-14/h1-8,11,17,20,22H,9-10,12-13H2.
What are the key properties of 1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol?
1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol has a molecular weight of 312.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenanthren-3-ylmethoxy)-4-sulfanylbutan-2-ol is sourced from PubChem (CID 91146621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).