(2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol

C20H42O2S — CID 10089010

IUPAC(2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCSC[C@H](CO)OC
InChIInChI=1S/C20H42O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-21)22-2/h20-21H,3-19H2,1-2H3/t20-/m0/s1
InChIKeyMYQGHXAXDPWMQX-FQEVSTJZSA-N
MW346.62 g/mol
LogP6.21
Rot. Bonds19

About (2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol

(2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol (PubChem CID 10089010) has the molecular formula C20H42O2S and a molecular weight of 346.62 g/mol. Its IUPAC name is (2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol.

Molecular Properties

Compound Name(2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol
PubChem CID10089010
Molecular FormulaC20H42O2S
Molecular Weight346.62 g/mol
Exact Mass346.29
IUPAC Name(2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCSC[C@H](CO)OC
InChIInChI=1S/C20H42O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-21)22-2/h20-21H,3-19H2,1-2H3/t20-/m0/s1
InChIKeyMYQGHXAXDPWMQX-FQEVSTJZSA-N
XLogP6.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.62
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol?
The IUPAC name of (2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol (CID 10089010) is (2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol.
What is the SMILES notation for (2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol?
The canonical SMILES for (2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol is CCCCCCCCCCCCCCCCSC[C@H](CO)OC.
What is the InChIKey of (2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol?
The InChIKey is MYQGHXAXDPWMQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H42O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-21)22-2/h20-21H,3-19H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol?
(2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol has a molecular weight of 346.62 g/mol, XLogP of 6.21, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol is sourced from PubChem (CID 10089010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).