9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane

C17H30N2S2 — CID 45188720

IUPAC9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane
SMILESC1CN(CC2CC2)CC2(C1)CCN(C1CSCCSC1)C2
InChIInChI=1S/C17H30N2S2/c1-4-17(13-18(6-1)10-15-2-3-15)5-7-19(14-17)16-11-20-8-9-21-12-16/h15-16H,1-14H2
InChIKeyFRWFHHBKAITBEV-UHFFFAOYSA-N
MW326.58 g/mol
LogP3.03
Rot. Bonds3

About 9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane

9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane (PubChem CID 45188720) has the molecular formula C17H30N2S2 and a molecular weight of 326.58 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane
PubChem CID45188720
Molecular FormulaC17H30N2S2
Molecular Weight326.58 g/mol
Exact Mass326.19
IUPAC Name9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane
SMILESC1CN(CC2CC2)CC2(C1)CCN(C1CSCCSC1)C2
InChIInChI=1S/C17H30N2S2/c1-4-17(13-18(6-1)10-15-2-3-15)5-7-19(14-17)16-11-20-8-9-21-12-16/h15-16H,1-14H2
InChIKeyFRWFHHBKAITBEV-UHFFFAOYSA-N
XLogP3.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane?
The IUPAC name of 9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane (CID 45188720) is 9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for 9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane?
The canonical SMILES for 9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane is C1CN(CC2CC2)CC2(C1)CCN(C1CSCCSC1)C2.
What is the InChIKey of 9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane?
The InChIKey is FRWFHHBKAITBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S2/c1-4-17(13-18(6-1)10-15-2-3-15)5-7-19(14-17)16-11-20-8-9-21-12-16/h15-16H,1-14H2.
What are the key properties of 9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane?
9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane has a molecular weight of 326.58 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 45188720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).