(1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol

C31H56O2S — CID 70153725

IUPAC(1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol
SMILESCCCCCCCCC(C)O[C@@H](O)CCSCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C31H56O2S/c1-3-4-5-6-13-17-22-29(2)33-31(32)26-28-34-27-21-15-12-10-8-7-9-11-14-18-23-30-24-19-16-20-25-30/h16,19-20,24-25,29,31-32H,3-15,17-18,21-23,26-28H2,1-2H3/t29?,31-/m1/s1
InChIKeyDQVQQPSULFOZNQ-ZGVDRVBQSA-N
MW492.85 g/mol
LogP9.73
Rot. Bonds25

About (1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol

(1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol (PubChem CID 70153725) has the molecular formula C31H56O2S and a molecular weight of 492.85 g/mol. Its IUPAC name is (1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name(1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol
PubChem CID70153725
Molecular FormulaC31H56O2S
Molecular Weight492.85 g/mol
Exact Mass492.40
IUPAC Name(1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol
SMILESCCCCCCCCC(C)O[C@@H](O)CCSCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C31H56O2S/c1-3-4-5-6-13-17-22-29(2)33-31(32)26-28-34-27-21-15-12-10-8-7-9-11-14-18-23-30-24-19-16-20-25-30/h16,19-20,24-25,29,31-32H,3-15,17-18,21-23,26-28H2,1-2H3/t29?,31-/m1/s1
InChIKeyDQVQQPSULFOZNQ-ZGVDRVBQSA-N
XLogP9.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.85
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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2-Phenethyl 2-hydroxyethyl sulfide
CID 129762739
(4E)-4-(methylsulfanylmethylidene)-1-phenyltetradecan-3-ol
CID 9997918
(2R)-1-benzylsulfanyloctan-2-ol
CID 10999551
1,1-Bis(ethylsulfanyl)-2-methyl-5-phenylpentan-3-ol
CID 12129076
(2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol
CID 15257344
(2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol
CID 15257350
1-Ethylsulfanyl-3-phenylpropan-2-ol
CID 15526612
1-(Benzylsulfanyl)octan-2-ol
CID 85361498
2-[2-(2-Methyl-1,3-oxathiolan-2-yl)-1-phenylethyl]sulfanylethanol
CID 85825546
(3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol
CID 101378671

Frequently Asked Questions

What is the IUPAC name of (1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol?
The IUPAC name of (1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol (CID 70153725) is (1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol.
What is the SMILES notation for (1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol?
The canonical SMILES for (1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol is CCCCCCCCC(C)O[C@@H](O)CCSCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of (1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol?
The InChIKey is DQVQQPSULFOZNQ-ZGVDRVBQSA-N. The full InChI is InChI=1S/C31H56O2S/c1-3-4-5-6-13-17-22-29(2)33-31(32)26-28-34-27-21-15-12-10-8-7-9-11-14-18-23-30-24-19-16-20-25-30/h16,19-20,24-25,29,31-32H,3-15,17-18,21-23,26-28H2,1-2H3/t29?,31-/m1/s1.
What are the key properties of (1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol?
(1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol has a molecular weight of 492.85 g/mol, XLogP of 9.73, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol is sourced from PubChem (CID 70153725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).