2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)

C69H140O8S4 — CID 173353011

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)
SMILESCCCCCCCCCCCCC(C)CC(=O)S.CCCCCCCCCCCCC(C)CC(=O)S.CCCCCCCCCCCCC(C)CC(=O)S.CCCCCCCCCCCCC(C)CC(=O)S.OCC(CO)(CO)CO
InChIInChI=1S/4C16H32OS.C5H12O4/c4*1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)18;6-1-5(2-7,3-8)4-9/h4*15H,3-14H2,1-2H3,(H,17,18);6-9H,1-4H2
InChIKeyRRUHIROWOJAYLO-UHFFFAOYSA-N
MW1226.14 g/mol
LogP21.06
Rot. Bonds56

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid) (PubChem CID 173353011) has the molecular formula C69H140O8S4 and a molecular weight of 1226.14 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)
PubChem CID173353011
Molecular FormulaC69H140O8S4
Molecular Weight1226.14 g/mol
Exact Mass1224.94
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)
SMILESCCCCCCCCCCCCC(C)CC(=O)S.CCCCCCCCCCCCC(C)CC(=O)S.CCCCCCCCCCCCC(C)CC(=O)S.CCCCCCCCCCCCC(C)CC(=O)S.OCC(CO)(CO)CO
InChIInChI=1S/4C16H32OS.C5H12O4/c4*1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)18;6-1-5(2-7,3-8)4-9/h4*15H,3-14H2,1-2H3,(H,17,18);6-9H,1-4H2
InChIKeyRRUHIROWOJAYLO-UHFFFAOYSA-N
XLogP21.06
TPSA149.20 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds56
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.14
LogP ≤ 521.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184
12-methylhenicosan-10-one
CID 71761778
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
6,10-dimethylpentadecan-8-one
CID 150688801
2,2,5-trimethylundecan-3-one
CID 177435027
3-methyloctanoic acid
CID 5312327
5-methyltridecan-7-one
CID 71413449
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid
CID 87318467
methyl 3-methylnonadecanoate
CID 71374081
(2R)-2-methyloctadecan-1-ol
CID 122453872
2-methylhexadecan-1-ol
CID 17218

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid) (CID 173353011) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid) is CCCCCCCCCCCCC(C)CC(=O)S.CCCCCCCCCCCCC(C)CC(=O)S.CCCCCCCCCCCCC(C)CC(=O)S.CCCCCCCCCCCCC(C)CC(=O)S.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)?
The InChIKey is RRUHIROWOJAYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H32OS.C5H12O4/c4*1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)18;6-1-5(2-7,3-8)4-9/h4*15H,3-14H2,1-2H3,(H,17,18);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid) has a molecular weight of 1226.14 g/mol, XLogP of 21.06, 56 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid) is sourced from PubChem (CID 173353011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).