2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol

C16H28O2S — CID 145144506

IUPAC2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol
SMILESCC(C)c1cc(C(C)C)c(SO)c(C(C)C)c1.CO
InChIInChI=1S/C15H24OS.CH4O/c1-9(2)12-7-13(10(3)4)15(17-16)14(8-12)11(5)6;1-2/h7-11,16H,1-6H3;2H,1H3
InChIKeyYBAJAXUZYLVCRR-UHFFFAOYSA-N
MW284.47 g/mol
LogP5.23
Rot. Bonds4

About 2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol

2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol (PubChem CID 145144506) has the molecular formula C16H28O2S and a molecular weight of 284.47 g/mol. Its IUPAC name is 2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol.

Molecular Properties

Compound Name2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol
PubChem CID145144506
Molecular FormulaC16H28O2S
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol
SMILESCC(C)c1cc(C(C)C)c(SO)c(C(C)C)c1.CO
InChIInChI=1S/C15H24OS.CH4O/c1-9(2)12-7-13(10(3)4)15(17-16)14(8-12)11(5)6;1-2/h7-11,16H,1-6H3;2H,1H3
InChIKeyYBAJAXUZYLVCRR-UHFFFAOYSA-N
XLogP5.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.47
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate
CID 11383137
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[2,4,6-tri(propan-2-yl)phenyl]borane
CID 14976181
bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid
CID 139174643
CID 101233862
CID 101233862
bis[2,4,6-tri(propan-2-yl)phenyl]germane
CID 71343686
difluorosilver;trifluoro-[2,4,6-tri(propan-2-yl)phenyl]-λ4-sulfane;1,3,5-tri(propan-2-yl)-2-[[2,4,6-tri(propan-2-yl)phenyl]disulfanyl]benzene
CID 159312206
S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 101154775
2-bromo-3,5-di(propan-2-yl)phenol
CID 11550631
CID 23175245
CID 23175245
magnesium;1,3,5-tri(propan-2-yl)benzene;dibromide
CID 175275405

Frequently Asked Questions

What is the IUPAC name of 2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol?
The IUPAC name of 2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol (CID 145144506) is 2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol.
What is the SMILES notation for 2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol?
The canonical SMILES for 2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol is CC(C)c1cc(C(C)C)c(SO)c(C(C)C)c1.CO.
What is the InChIKey of 2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol?
The InChIKey is YBAJAXUZYLVCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS.CH4O/c1-9(2)12-7-13(10(3)4)15(17-16)14(8-12)11(5)6;1-2/h7-11,16H,1-6H3;2H,1H3.
What are the key properties of 2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol?
2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol has a molecular weight of 284.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol is sourced from PubChem (CID 145144506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).