(2S)-1-dimethoxyphosphinothioylheptan-2-ol

C9H21O3PS — CID 102002885

IUPAC(2S)-1-dimethoxyphosphinothioylheptan-2-ol
SMILESCCCCC[C@H](O)CP(=S)(OC)OC
InChIInChI=1S/C9H21O3PS/c1-4-5-6-7-9(10)8-13(14,11-2)12-3/h9-10H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyAIGRXZZGDUEXGW-VIFPVBQESA-N
MW240.30 g/mol
LogP2.53
Rot. Bonds8

About (2S)-1-dimethoxyphosphinothioylheptan-2-ol

(2S)-1-dimethoxyphosphinothioylheptan-2-ol (PubChem CID 102002885) has the molecular formula C9H21O3PS and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-1-dimethoxyphosphinothioylheptan-2-ol.

Molecular Properties

Compound Name(2S)-1-dimethoxyphosphinothioylheptan-2-ol
PubChem CID102002885
Molecular FormulaC9H21O3PS
Molecular Weight240.30 g/mol
Exact Mass240.09
IUPAC Name(2S)-1-dimethoxyphosphinothioylheptan-2-ol
SMILESCCCCC[C@H](O)CP(=S)(OC)OC
InChIInChI=1S/C9H21O3PS/c1-4-5-6-7-9(10)8-13(14,11-2)12-3/h9-10H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyAIGRXZZGDUEXGW-VIFPVBQESA-N
XLogP2.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dimethoxyphosphoryltridecan-2-ol
CID 15584231
1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
2-hydroxydodecyl dimethyl phosphate
CID 10018272
tetratetracontan-22-ol
CID 91434437
nonacosane-7,20-diol
CID 174949468
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
1-[2-(2-methoxyethoxy)ethoxy]octan-2-ol
CID 150741605

Frequently Asked Questions

What is the IUPAC name of (2S)-1-dimethoxyphosphinothioylheptan-2-ol?
The IUPAC name of (2S)-1-dimethoxyphosphinothioylheptan-2-ol (CID 102002885) is (2S)-1-dimethoxyphosphinothioylheptan-2-ol.
What is the SMILES notation for (2S)-1-dimethoxyphosphinothioylheptan-2-ol?
The canonical SMILES for (2S)-1-dimethoxyphosphinothioylheptan-2-ol is CCCCC[C@H](O)CP(=S)(OC)OC.
What is the InChIKey of (2S)-1-dimethoxyphosphinothioylheptan-2-ol?
The InChIKey is AIGRXZZGDUEXGW-VIFPVBQESA-N. The full InChI is InChI=1S/C9H21O3PS/c1-4-5-6-7-9(10)8-13(14,11-2)12-3/h9-10H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-1-dimethoxyphosphinothioylheptan-2-ol?
(2S)-1-dimethoxyphosphinothioylheptan-2-ol has a molecular weight of 240.30 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-dimethoxyphosphinothioylheptan-2-ol is sourced from PubChem (CID 102002885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).