(3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol

C17H33NO3S — CID 142146351

IUPAC(3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol
SMILESCCC1(CO)COC2(CC(C)(C)N(S)C(CC)(CC)C2)OC1
InChIInChI=1S/C17H33NO3S/c1-6-15(11-19)12-20-17(21-13-15)9-14(4,5)18(22)16(7-2,8-3)10-17/h19,22H,6-13H2,1-5H3
InChIKeyPTVQRWJGIARHHQ-UHFFFAOYSA-N
MW331.52 g/mol
LogP3.40
Rot. Bonds4

About (3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol

(3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol (PubChem CID 142146351) has the molecular formula C17H33NO3S and a molecular weight of 331.52 g/mol. Its IUPAC name is (3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol.

Molecular Properties

Compound Name(3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol
PubChem CID142146351
Molecular FormulaC17H33NO3S
Molecular Weight331.52 g/mol
Exact Mass331.22
IUPAC Name(3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol
SMILESCCC1(CO)COC2(CC(C)(C)N(S)C(CC)(CC)C2)OC1
InChIInChI=1S/C17H33NO3S/c1-6-15(11-19)12-20-17(21-13-15)9-14(4,5)18(22)16(7-2,8-3)10-17/h19,22H,6-13H2,1-5H3
InChIKeyPTVQRWJGIARHHQ-UHFFFAOYSA-N
XLogP3.40
TPSA41.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol?
The IUPAC name of (3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol (CID 142146351) is (3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol.
What is the SMILES notation for (3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol?
The canonical SMILES for (3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol is CCC1(CO)COC2(CC(C)(C)N(S)C(CC)(CC)C2)OC1.
What is the InChIKey of (3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol?
The InChIKey is PTVQRWJGIARHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3S/c1-6-15(11-19)12-20-17(21-13-15)9-14(4,5)18(22)16(7-2,8-3)10-17/h19,22H,6-13H2,1-5H3.
What are the key properties of (3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol?
(3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol has a molecular weight of 331.52 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol is sourced from PubChem (CID 142146351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).